Electronic Structure Book :: References

1 F. Seitz, The Modern Theory of Solids, McGraw-Hill Book Company, New York, 1940, reprinted in paperback by Dover Press, New York, 1987.
2 J. C. Slater, Quantum Theory of Atomic Structure, Vol. 1-4, McGraw-Hill, New York, 1960-1972.
3 H. A. Lorentz, Theory of Electrons [Reprint of volume of lectures given at Columbia University in 1906], Dover, New York, 1952.
4 P. Zeeman, "The effect of magnetisation on the nature of light emitted by a substance (Translated by Arthur Stanton from the Proceedings of the Physical Society of Berlin.)," Nature 55:347, 1897.
5 J. J. Thomson, "Cathode rays," Phil. Mag., Series 5 44:310-312, 1897.
6 J. J. Thomson, "Cathode rays," The Electrician: a weekly illustrated journal of Electrical Engineering, Industry and Science 39, 1897.
7 E. Rutherford, "The scattering of alpha and beta particles by matter and the structure of the atom," Phil. Mag., Series 6 21:669-688, 1911.
8 N. Bohr, "On the constitution of atoms and molecules," Phil. Mag., Series 6 26:1-25, 1913.
9 M. Jammer, The Conceptual Development of Quantum Mechanics, McGraw-Hill, New York, 1966.
10 Sources of Quantum Mechanics, edited by B. L. van de Waerden, North Holland, Amsterdam, 1967.
11 A. Messiah, Quantum Mechanics, Vol. I, Wiley, New York, 1964.
12 L. Hoddeson and G. Baym, "The development of the quantum-mechanical electron theory of metals: 1900-1928," Proc. Roy. Soc. A 371:8, 1987.
13 L. Hoddeson and G. Baym, "The development of the quantum-mechanical electron theory of metals: 1928-1933," Rev. Mod. Phys. 59:287, 1987.
14 L. Hoddeson, E. Braun, J. Teichmann, and S. Weart, Out of the Crystal Maze [Chapters for the History of Solid State Physics], Oxford University Press, New York, Oxford, 1992.
15 O. Stern, "Ein Weg zur experimentellen Prüfung der Richtungsquantelung im Magnetfeld (Experiment to test the applicability of the quantum theory to the magnetic field)," Z. Physik 7:249-253, 1921.
16 W. Gerlach and O. Stern, "Der experimentelle Nachweis der Richtungsquantelung im Magnetfeld (Experimental test of the applicability of the quantum theory to the magnetic field)," Z. Physik 9:349-352, 1922.
17 A. H. Compton, "Possible magnetic polarity of free electrons: Estimate of the field strength of the electron," Z. Phys. 35:618-625, 1926.
18 S. A. Goudschmidt and G. H. Uhlenbeck, "Die Kopplungsmöglichkeiten der Quantenvektoren im Atom," Z. Phys. 35:618-625, 1926.
19 W. Pauli, "Über den Zusammenhang des Abschlusses der Elektronengruppen im Atom mit der Komplex Struktur der Spektren," Z. Phys. 31:765, 1925.
20 E. C. Stoner, "The distribution of electrons among atomic levels," Phil. Mag. 48:719, 1924.
21 E. Fermi, "Zur Quantelung des Idealen Einatomigen Gases," Z. Phys. 36:902, 1926.
22 S. N. Bose, "Plancks Gesetz und Lichtquanten-hypothese," Z. Phys. 26:178, 1924.
23 A. Einstein, "Quantheorie des Idealen Einatomigen Gases," Sber. preuss Akad. Wiss. p. 261, 1924.
24 W. Heisenberg, "Mehrkörperproblem und Resonanz in der Quantenmechanik," Z. Phys. 38:411, 1926.
25 P. A. M. Dirac, "On the theory of quantum mechanics," Proc. Roy. Soc. London Ser. A 112:661, 1926.
26 J. C. Slater, "The theory of complex spectra," Phys. Rev. 34:1293, 1929.
27 P. A. M. Dirac, "The quantum theory of the electron," Proc. Roy. Soc. London Ser. A 117:610, 1928.
28 G. N. Lewis, "The atom and the molecule," J. Am. Chem. Soc. 38:762-786, 1916.
29 W. Heitler and F. London, "Wechselwirkung neutraler Atome und homopolare Bindung nach der Quantenmechanik," Z. Phys. 44:455, 1927.
30 W. Pauli, "Über Gasentartung und Paramagnetismus," Z. Phys. 41:91, 1927.
31 A. Sommerfeld, "Zur Elektronen Theorie der Metalle auf Grund der Fermischen Statistik," Z. Phys. 47:43, 1928.
32 P. Drude, "Bestimmung optischer Konstanten der Metalle," Wied. Ann. 39:481-554, 1897.
33 P. Drude, Lehrbuch der Optik (textbook on optics), S. Hirzel, Leipzig, 1906.
34 G. E. Kimball, "The electronic structure of diamond," J. Chem. Phys. 3:560, 1935.
35 H. Bethe, "Theorie der Beugung von Elektronen in Kristallen," Ann. Phys. (Leipzig) 87:55, 1928.
36 F. Bloch, "Über die Quantenmechanik der Elektronen in Kristallgittern," Z. Phys. 52:555, 1928.
37 R. E. Peierls, "Zur Theorie der galvanomagnetischen Effekte," Z. Phys. 53:255, 1929.
38 R. E. Peierls, "Zur Theorie der electrischen und thermischen Leitfähigkeit von Metallen," Ann. Phys. (Leipzig) 4:121, 1930.
39 A. H. Wilson, "The theory of electronic semiconductors," Proc. Roy. Soc. London Ser. A 133:458, 1931.
40 A. H. Wilson, "The theory of electronic semiconductors - II," Proc. Roy. Soc. London Ser. A 134:277, 1931.
41 J. C. Slater, Solid-State and Molecular Theory: A Scientific Biography, John Wiley and Sons, New York, 1975.
42 D. R. Hartree, The Calculation of Atomic Structures, John Wiley and Sons, New York, 1957.
43 D. R. Hartree, "The wave mechanics of an atom with non-coulombic central field: parts I, II, III," Proc. Cambridge Phil. Soc. 24:89,111,426, 1928.
44 E. Hylleraas, "Neue Berechtnung der Energie des Heeliums im Grundzustande, sowie tiefsten Terms von Ortho-Helium," Z. Phys. 54:347, 1929.
45 E. A. Hylleraas, "Über den Grundterm der Zweielektronenprobleme von H-, He, Li+, Be++ usw," Z. Phys. 65:209, 1930.
46 V. Fock, "Näherungsmethode zur Losung des quanten-mechanischen Mehrkörperprobleme," Z. Phys. 61:126, 1930.
47 A. Sommerfeld and H. Bethe, "Elektronentheorie der Metalle," Handbuch der Physik 24/2:333, 1933.
48 J. C. Slater, "The electronic structure of metals," Rev. Mod. Phys. 6:209, 1934.
49 E. P. Wigner and F. Seitz, "On the constitution of metallic sodium," Phys. Rev. 43:804, 1933.
50 E. P. Wigner and F. Seitz, "On the constitution of metallic sodium II," Phys. Rev. 46:509, 1934.
51 J. C. Slater, "Electronic energy bands in metals," Phys. Rev. 45:794-801, 1934.
52 H. M. Krutter, "Energy bands in copper," Phys. Rev. 48:664, 1935.
53 W. Shockley, "Electronic energy bands in sodium chloride," Phys. Rev. 50:754-759, 1936.
54 J. C. Slater, "Wavefunction in a periodic potential," Phys. Rev. 51:846, 1937.
55 J. C. Slater, "An augmented plane wave method for the periodic potential problem," Phys. Rev. 92:603, 1953.
56 M. M. Saffren and J. C. Slater, "An augmented plane wave method for the periodic potential problem. II," Phys. Rev. 92:1126, 1953.
57 W. C. Herring, "A new method for calculating wave functions in crystals," Phys. Rev. 57:1169, 1940.
58 E. Fermi, "Displacement by pressure of the high lines of the spectral series," Nuovo Cimento 11:157, 1934.
59 H. Hellmann, "A new approximation method in the problem of many electrons," J. Chem. Phys. 3:61, 1935.
60 H. Hellmann, "Metallic binding according to the combined approximation procedure," J. Chem. Phys. 4:324, 1936.
61 F. Herman and J. Callaway, "Electronic structure of the germanium crystal," Phys. Rev. 89:518-519, 1953.
62 F. Herman, "Theoretical investigation of the electronic energy band structure of solids," Rev. Mod. Phys. 30:102, 1958.
63 F. Herman, "Elephants and mahouts - early days in semiconductor physics," Phys. Today June, 1984:56, 1984.
64 W. Heisenberg, "Zur Theorie des Ferromagnetismus," Z. Phys. 49:619, 1928.
65 P. A. M. Dirac, "Quantum mechanics of many-electron systems," Proc. Roy. Soc. London Ser. A 123:114, 1929.
66 N. Bohr, Studier over Metallernes Elektrontheori (thesis), 1911.
67 H. J. van Leeuwen, Vraagstukken uit de Electrontheorie van het Magnetisme (thesis), 1911.
68 H. J. van Leeuwen, "Problemes de la Theorie Electronique du Magnetisme," J. Phys. Radium 6:361, 1921.
69 L. Pauling, The Nature of the Chemical Bond, Third Edition, Cornell University Press, Ithaca, N. Y., 1960.
70 E. P. Wigner, "On the interaction of electrons in metals," Phys. Rev. 46:1002-1011, 1934.
71 N. F. Mott and R. Peierls, "Discussion of the paper by De Boer and Verwey," Proc. Phys. Soc. London, Ser. A 49:72, 1937.
72 N. F. Mott, "The basis of the theory of electron metals, with special reference to the transition metals," Proc. Phys. Soc. London, Ser. A 62:416, 1949.
73 N. F. Mott, Metal-Insulator Transitions, Taylor and Francis, London/Philadelphia, 1990.
74 F. Hund, "Zur Deutung verwickelter Spektren, insbesondere der Elemente Scandium bis Nickel," Z. Physik 33:345, 1925.
75 F. Hund, "Zur Deutung verwickelter Spektren.II," Z. Physik 34:296, 1925.
76 F. Hund, Linienspektren und periodisches System der Elemente, Springer-Verlag, Berlin, 1927.
77 P. W. Anderson, Basic Notions of Condensed Matter Physics, The Benjamin/Cummings Publishing Company, Menlo Park, Ca., 1984.
78 P. W. Anderson, "More is different," Science 177:393-396, 1972.
79 More is Different: Fifty Years of Condensed Matter Physics, edited by N.-P. Ong and R. Bhatt, Princeton University Press, Princeton, N. J., 2001.
80 J. Bardeen, L. N. Cooper, and J. R. Schrieffer, "Microscopic theory of superconductivity," Phys. Rev. 106:162-164, 1957.
81 W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, "Quantum Monte Carlo simulations of solids," Rev. Mod. Phys. 73:33-83, 2001.
82 W. G. Aulber, L. Jonsson, and J. W. Wilkins, "Quasiparticle calculations in solids," Solid State Physics, 54:1-218, 2000.
83 A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, "Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions," Rev. Mod. Phys. 68:13-125, 1996.
84 N.W. Ashcroft and N.D. Mermin, Solid State Physics, W.B. Saunders Company, Philadelphia, 1976.
85 H. Ibach and H. Luth, Solid State Physics An Introduction to Theory and Experiment, Springer-Verlag, Berlin, 1991.
86 C. Kittel, Introduction to Solid State Physics, John Wiley and Sons, New York, 1996.
87 P. M. Chaikin and T. C. Lubensky, Principles of Condensed Matter Physics, Cambridge University Press, Cambridge, U. K., 1995.
88 M. Marder, Condensed Matter Physics, John Wiley and Sons, New York, 2000.
89 M. Born and J. R. Oppenheimer, "Zur Quantentheorie der Molekeln," Ann. Physik 84:457, 1927.
90 M. Born and K. Huang, Dynamical Theory of Crystal Lattices, Oxford University Press, Oxford, 1954.
91 P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," Phys. Rev. 136:B864-871, 1964.
92 W. Kohn and L. J. Sham, "Self-consistent equations including exchange and correlation effects," Phys. Rev. 140:A1133-1138, 1965.
93 R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
94 M. H. Kalos and Paula Whitlock, Monte Carlo Methods, John Wiley and Sons, New York, 1986.
95 B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in ab initio Quantum Chemistry, World Scientific, Singapore, 1994.
96 G. D. Mahan, Many-Particle Physics, 3rd Ed., Kluwer Academic/Plenum Publishers, New York, 2000.
97 J. M. Zuo, J. C. H. Spence, and M. O'Keeffe, "Bonding in GaAs," Phys. Rev. Lett. 61:353-356, 1988.
98 F. Franks, Water: A Comprehensive Treatise, Vol. 1, Plenum, New York, 1972.
99 P. Ball, H2O: A Biography of Water, Weidenfeld and Nicholson, London, 1999.
100 J. M. Zuo, P. Blaha, and K. Schwarz, "The theoretical charge density of silicon: Experimental testing of exchange and correlation potentials," J. Phys. Condens Matter 9:7541-7561, 1997.
101 P. Coppens, X-ray Charge Densities and Chemical Bonding, Oxford University Press, Oxford, 1997.
102 Z. W. Lu, A. Zunger, and M. Deutsch, "Electronic charge distribution in crystalline diamond, silicon, and germanium," Phys. Rev. B 47:9385-9410, 1993.
103 M. T. Yin and M. L. Cohen, "Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge," Phys. Rev. B 26:5668-5687, 1982.
104 O. H. Nielsen and R. M. Martin, "Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs," Phys. Rev. B 32(6):3792-3805, 1985.
105 J. R. Chelikowsky and M. L. Cohen, "Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors," Phys. Rev. B 14:556-582, 1976.
106 V. L. Moruzzi, A. R. Williams, and J. F. Janak, "Local density theory of metallic cohesion," Phys. Rev. B 15:2854-2857, 1977.
107 V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals, Pergamon Press, New York, 1978.
108 F. D. Murnaghan, "The compressibility of media under extreme pressures," Proc. Nat. Acad. Sci. USA 50:244-247, 1944.
109 L. P. Howland, "Band structure and cohesive energy of potassium chloride," Phys. Rev. 109:1927, 1958.
110 P. D. DeCicco, "Self-consistent energy bands and cohesive energy of potassium chloride," Phys. Rev. 153:931, 1967.
111 W. E. Rudge, "Variation of lattice constant in augmented-plane-wave energy-band calculation for lithium," Phys. Rev. 181:1033, 1969.
112 M. Ross and K. W. Johnson, "Augmented-plane-wave calculation of the total energy, bulk modulus, and band structure of compressed aluminum," Phys. Rev. B 2:4709, 1970.
113 E. C. Snow, "Total energy as a function of lattice parameter for copper via the self-consistent augmented-plane-wave method," Phys. Rev. B 8:5391, 1973.
114 J. F. Janak, V. L. Moruzzi, and A. R. Williams, "Ground-state thermomechanical proerties of some cubic elements in the local-density formalism," Phys. Rev. B 12:1257-1261, 1975.
115 W. B. Holzapfel, "Physics of solids under strong compression," Rep. Prog. Phys. 59:29, 1996.
116 High-pressure techniques in chemistry and physics, edited by W. B. Holzapfel and N. S. Issacs, Oxford University Press, Oxford/New York/Tokyo, 1997.
117 R. Biswas, R. M. Martin, R. J. Needs, and O. H. Nielsen, "Complex tetrahedral structures of silicon and carbon under pressure," Phys. Rev. B 30(6):3210-3213, 1984.
118 M. T. Yin, "Si-III (BC-8) crystal phase of Si and C: Structural properties, phase stabilities, and phase transitions," Phys. Rev. B 30:1773-1776, 1984.
119 G. J. Ackland, "High-pressure phases of group IV and III-V semiconductors," Rep. Prog. Phys. 64:483-516, 2001.
120 A. Mujica, A. Rubio, A. Munoz, and R. J. Needs, "High-pressure phases of group IVa, IIIa-Va and IIb-VIa compounds," Rev. Mod. Phys. 75:863-912 (2003).
121 C. Mailhiot, L. H. Yang, and A. K. McMahan, "Polymeric nitrogen," Phys. Rev. B 46:14419-14435, 1992.
122 J. S. Kasper and Jr. R. H. Wentorf, "The crystal structures of new forms of silicon and germanium," Acta Cryst. 17:752, 1964.
123 R. J. Needs and A. Mujica, "Theoretical description of high-pressure phases of semiconductors," High Pressure Research 22:421, 2002.
124 H. Olijnyk, S. K. Sikka, and W. B. Holzapfel, "Structural phase transitions in Si and Ge under pressures up to 50 GPa," Phys. Lett. 103A:137, 1984.
125 J. Z. Hu and I. L. Spain, "Phases of silicon at high pressure," Solid State Commun. 51:263, 1984.
126 A. K. McMahan, "Interstitial-sphere linear muffin-tin orbital structural calculations for C and Si," Phys. Rev. B 30:5835-5841, 1984.
127 N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, "Application of generalized gradient approximations: The diamond-beta-tin phase transition in Si and Ge," Phys. Rev. B 52:2550-2556, 1995.
128 O. H. Nielsen and R. M. Martin, "First-principles calculation of stress," Phys. Rev. Lett. 50(9):697-700, 1983.
129 O. H. Nielsen and R. M. Martin, "Quantum-mechanical theory of stress and force," Phys. Rev. B 32(6):3780-3791, 1985.
130 O. H. Nielsen, "Optical phonons and elasticity of diamond at megabar stresses," Phys. Rev. B 34:5808-5819, 1986.
131 C. Herring, in Magnetism IV, edited by G. Rado and H. Suhl, Academic Press, New York, 1966.
132 J. Kübler, Theory of Itinerant Electron Magnetism, Oxford University Press, Oxford, 2001.
133 E. C. Stoner, "Collective electron ferromagnetism II. Energy and specific heat," Proc. Roy. Soc. London Ser. A 169:339, 1939.
134 J. Kübler and V. Eyert, in Electronic and Magnetic Properties of Metals and Ceramics, edited by K. H. J. Buschow, VCH-Verlag, Weinheim, Germany, 1992, p. 1.
135 Q. Niu and L. Kleinman, "Spin-wave dynamics in real crystals," Phys. Rev. Lett. 80:2205-2208, 1998.
136 R. Gebauer and S. Baroni, "Magnons in real materials from density-functional theory," Phys. Rev. B 61:R6459-R6462, 2000.
137 Lattice Dynamics, edited by R. F. Wallis, Pergamon Press, London, 1965.
138 Dynamical Properties of Solids, Vol. III, edited by G. K. Horton and A. A. Maradudin, North-Holland, Amsterdam, 1979.
139 K. Kunc and R. M. Martin, "Density-functional calculation of static and dynamic properties of GaAs," Phys. Rev. B 24(4):2311-2314, 1981.
140 K. Kunc, I. Loa, K. Syassen, R. K. Kramer, and A. K. Ahn, "MgB2 under pressure: phonon calculations, Raman spectroscopy, and optical reflectance," J. Phys. Condensed Matter 13:9945-9962, 2001.
141 P. Ordejon, E. Artacho, R. Cachau, J. Gale, A. Garcia, J. Junquera, J. Kohanoff, M. Machado, D. Sanchez-Portal, J. M. Soler, and R. Weht, "Linear scaling DFT calculations with numerical atomic orbitals," Mat. Res. Soc. Symp. Proc. 677, 2001.
142 R. E. Cohen and H. Krakauer, "Electronic structure studies of the differences in ferroelectric behavior of BaTiO3 and PbTiO3," Ferroelectrics 136:65, 1992.
143 D. J. Chadi and R. M. Martin, "Calculation of lattice dynamical properties from electronic energies: application to C, Si and Ge," Solid State Commun. 19(7):643-646, 1976.
144 H. Wendel and R. M. Martin, "Theory of structural properties of covalent semiconductors," Phys. Rev. B 19(10):5251-5264, 1979.
145 J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, and J. Akimitsu, "Superconductivity at 39 K in magnesium diboride," Nature 410:63-64, 2001.
146 U. V. Waghmare and K. M. Rabe, "Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO2," Phys. Rev. B 55:6161-6173, 1997.
147 R. D. King-Smith and D. Vanderbilt, "Theory of polarization of crystalline solids," Phys. Rev. B 47:1651-1654, 1993.
148 R. Resta, "Macroscopic polarization in crystalline dielectrics: the geometric phase approach," Rev. Mod. Phys. 66:899-915, 1994.
149 M. V. Berry, "Quantal phase factors accompanying adiabatic changes," Proc. Roy. Soc. London A 392:45, 1984.
150 P. D. De Cicco and F. A. Johnson, "The quantum theory of lattice dynamics. IV," Proc. R. Soc. London, Ser. A 310:111-119, 1969.
151 L. J. Sham, "Electronic contribution to lattice dynamics in insulating crystals," Phys. Rev. 188:1431-1439, 1969.
152 R. Pick, M. H. Cohen, and R. M. Martin, "Microscopic theory of force constants in the adiabatic approximation," Phys. Rev. B 1:910-920, 1970.
153 S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, "Phonons and related crystal properties from density-functional perturbation theory," Rev. Mod. Phys. 73:515-562, 2001.
154 P. Giannozzi, S. de Gironcoli, P. Pavoni, and S. Baroni, "Ab initio calculation of phonon dispersion in semiconductors," Phys. Rev. B 43:7231, 1991.
155 Y. Kong, O. V. Dolgov, O. Jepsen, and O. K. Andersen, "Electron-phonon interaction in the normal and superconducting states of MgB2," Phys. Rev. B 64:020501, 2001.
156 R. Car and M. Parrinello, "Unified approach for molecular dynamics and density functional theory," Phys. Rev. Lett. 55:2471-2474, 1985.
157 M. P. Grumbach and R. M. Martin, "Phase diagram of carbon at high pressures and temperatures," Phys. Rev. B 54:15730-15741, 1996.
158 F. P. Bundy, W. A. Bassettand, M. S. Weathers, R. J. Hemley, H. K. Mao, and A. F. Goncharov, "The pressure-temperature phase and transformation diagram for carbon; updated through 1994," Carbon 34:141-153, 1996.
159 G. Galli, R. M. Martin, R. Car, and M. Parrinello, "Ab initio calculation of properties of carbon in the amorphous and liquid states." Phys. Rev. B 42:7470, 1990.
160 G. Galli, R. M. Martin, R. Car, and M. Parrinello, "Melting of diamond at high pressure." Science 250:1547, 1990.
161 A. C. Mitchell, J. W. Shaner, and R. N. Keller, "The use of electrical-conductivity experiments to study the phase diagram of carbon," Physica 139:386, 1986.
162 C. H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, "A transferable tight-binding potential for carbon," J. Phys.: Condens. Matter 4:6047, 1992.
163 D. Alfe and M. J. Gillan, "First-principles simulations of liquid Fe-S under earth's core conditions," Phys. Rev. B 58:8248-56, 1998.
164 D. Alfe, G. Kresse, and M. J. Gillan, "Structure and dynamics of liquid iron under earth's core conditions," Phys. Rev. B 61:132-142, 2000.
165 M. Sprik, J. Hutter, and M. Parrinello, "Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals," J. Chem. Phys. 105:1142, 1996.
166 E. Schwegler, G. Galli, F. Gygi, and R. Q. Hood, "Dissociation of water under pressure," Phys. Rev. Lett. 87:265501, 2001.
167 D. R. Hamann, "H2O hydrogen bonding in density-functional theory," Phys. Rev. B 55:R10 157, 1997.
168 P. L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello, "Autoionization in liquid water," Science 291:2121, 2001.
169 C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, "Superionic and metallic states of water and ammonia at giant planet conditions," Science 283:44, 1999.
170 M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello, "Hydrogen bonding and dipole moment of water at supercritical conditions: A first-principles molecular dynamics study," Phys. Rev. Lett. 85:3245-3248, 2000.
171 I. Bako, J. Hutter, and G. Palinkas, "Car-Parrinello molecular dynamics simulation of the hydrated calcium ion," J. Chem. Phys. 117:9838, 2002.
172 M. Boero, M. Parrinello, and K. Terakura, "First principles molecular dynamics study of Ziegler-Natta heterogeneous catalysis," J. Am. Chem. Soc. 120:746-2752, 1998.
173 M. Boero, M. Parrinello, S. Huffer, and H. Weiss, "First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis," J. Am. Chem. Soc. 122:501-509, 2000.
174 A. R. Smith, V. Ramachandran, R. M. Feenstra, D. W. Greve, M.-S. Shin, M. Skowronski, J. Neugebauer, and J. E. Northrup, "Wurtzite GaN surface structures studied by scanning tunneling microscopy and reflection high energy electron diffraction," J. Vac. Sci. Tech. A 16:1641, 1998.
175 W. A. Harrison, "Theory of polar semiconductor surfaces," J. Vac. Sci. Tech. 16:1492-1496, 1979.
176 R. M. Martin, "Atomic reconstruction at polar interfaces of semiconductors," J. Vac. Sci. Tech. 17(5):978-981, 1980.
177 A. A. Wilson, Thermodynamics and Statistical Mechanics, Cambridge University Press, Cambridge, England, 1957.
178 A. A. Wilson, Fundamentals of Statistical and Thermal Physics, McGraw-Hill, New York, 1965.
179 G. X. Qian, R. M. Martin, and D. J. Chadi, "First-principles calculations of atomic and electronic structure of the GaAs (110) surface." Phys. Rev. B 37:1303, 1988.
180 A. Garcia and J. E. Northrup, "First-principles study of Zn- and Se-stabilized ZnSe(100) surface reconstructions," J. Vac. Sci. Tech. B 12:2678-2683, 1994.
181 J. E. Northrup and S. Froyen, "Structure of GaAs(001) surfaces: the role of electrostatic interactions," Phys. Rev. B 50:2015, 1994.
182 A. Franciosi and C. G. Van de Walle, "Heterojunction band offset engineering," Surf. Sci. Rep. 25:10, 1996.
183 C. G. Van de Walle and R. M. Martin, "Theoretical study of band offsets at semiconductor interfaces," Phys. Rev. B 35:8154-8165, 1987.
184 C. G. Van de Walle and R. M. Martin, "`Absolute' deformation potentials: Formulation and ab initio calculations for semiconductors." Phys. Rev. Lett. 62:2028-2031, 1989.
185 D. J. Chadi and K. J. Chang, "Energetics of DX-center formation in GaAs and AlxGa1-xAs alloys," Phys. Rev. B 39:10063-10074, 1989.
186 D. J. Chadi and K. J. Chang, "Theory of the atomic and electronic structure of DX centers in GaAs and AlxGa1-xAs alloys," Phys. Rev. Lett. 61:873-876, 1988.
187 C. Herring, N. M. Johnson, and C. G. Van de Walle, "Energy levels of isolated interstitial hydrogen in silicon," Phys. Rev. B 64:125209, 2001.
188 W. D. Knight, K. Clemenger, W. A. de Heer, W. A. Saunders, M. Y. Chou, and M. L. Cohen, "Electronic shell structure and abundances of sodium clusters," Phys. Rev. Lett. 52:2141, 1984.
189 M. Brack, "The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches," Rev. Mod. Phys. 65:677-732, 1993.
190 U. Rothlisberger, W. Andreoni, and P. Giannozzi, "Thirteen-atom clusters: equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si," J. Chem. Phys. 92:1248, 1992.
191 J. C. Phillips, "Electron-correlation energies and the structure of Si3," Phys. Rev. B 47:14132, 1993.
192 J. C. Grossman and L. Mitas, "Quantum Monte Carlo determination of electronic and structural properties of Sin clusters," Phys. Rev. Lett. 74:1323-1325, 1995.
193 J. C. Grossman and L. Mitas, "Family of low-energy elongated Sin (n < 50) clusters," Phys. Rev. B 52:16735-16738, 1995.
194 N. Troullier and J. L. Martins, "Structural and electronic properties of C60," Phys. Rev. B 46:1754-1765, 1992.
195 H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, "C60: Buckminsterfullerene," Nature 318:162, 1985.
196 S. Iijima, "Helical microtubules of graphitic carbon," Nature 354:56, 1991.
197 W. Kratschmer, L.D. Lamb, K. Fostiropoulos, and D.R. Huffman, "Solid C60: a new form of carbon," Nature 347:354, 1990.
198 R. C. Haddon et al., "Conducting films of C60 and C70 by alkali-metal doping," Nature 350:320, 1991.
199 O. E. Gunnarsson, "Superconductivity in fullerides," Rev. Mod. Rev. 69:575-606, 1997.
200 J. I. Pascual and et al., "Seeing molecular orbitals," Chem. Phys. Lett. 321:78-82, 2000.
201 J. Tersoff and D. R. Hamann, "Theory of the scanning tunneling microscope," Phys. Rev. B 31(2):805-813, 1985.
202 V. Meunier, C. Roland, J. Bernholc, and M. Buongiorno Nardelli, "Electronic and field emission properties of boron nitride carbon nanotube superlattices," Appl. Phys. Lett. 81:46, 2002.
203 N. Hamada, S. Sawada, and A. Oshiyama, "New one-dimensional conductors: Graphitic microtubules," Phys. Rev. Lett 68:1579-1581, 1992.
204 R. Saito, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, "Electronic structure of graphene tubules based on C60," Phys. Rev. B 46:1804-1811, 1992.
205 R. Saito, G. Dresselhaus, and M. S. Dresselhaus, Physical Properties of Carbon Nanotubes, Imperial College Press, London, 1998.
206 X. Blase, L. X. Benedict, E. L. Shirley, and S. G. Louie, "Are fullerene tubules metallic?" Phys. Rev. Lett 72:1878-1881, 1994.
207 A. Rubio, J. L. Corkill, and M. L. Cohen, "Theory of graphitic boron nitride nanotubes," Phys. Rev. B 49:5081-5084, 1994.
208 N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, "Boron nitride nanotubes," Science 269:966, 1995.
209 E. L. Briggs, D. J. Sullivan, and J. Bernholc, "Real-space multigrid-based approach to large-scale electronic structure calculations," Phys. Rev. B 54:14362-14375, 1996.
210 Photoelectron Spectroscopy, 2nd Ed., edited by S. Hüffner, Springer, Berlin, 1995.
211 T. Miller, E. D. Hansen, W. E. McMahon, and T.-C. Chiang, "Direct transitions, indirect transitions, and surface photoemission in the prototypical system Ag(111)," Surf. Sci. 376:32, 1997.
212 P. Thiry, D. Chandesris, J. Lecante, C. Guillot, R. Pinchaux, and Y. Petroff, "E vs k and inverse lifetime of Cu(110)," Phys. Rev. Lett. 43:82-85, 1979.
213 G. A. Burdick, "Energy band structure of copper," Phys. Rev. 129:138-150, 1963.
214 T. C. Chiang, J. A. Knapp, M. Aono, and D. E. Eastman, "Angle-resolved photoemission, valence-band dispersions e(k), and electron and hole lifetimes for GaAs," Phys. Rev. B 21:3513-3522, 1980.
215 K. C. Pandey and J. C. Phillips, "Nonlocal pseudopotentials for Ge and GaAs," Phys. Rev. B 9:1552-1559, 1974.
216 M. Imada, A. Fujimori, and Y. Tokura, "Metal-insulator transitions," Rev. Mod. Phys. 70:1039-1263, 1998.
217 M. S. Hybertsen and S. G. Louie, "Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34:5390-5413, 1986.
218 R. W. Godby, M. Schlüter, and L. J. Sham, "Quasiparticle energies in GaAs and AlAs," Phys. Rev. B 35:4170-4171, 1987.
219 M. Rohlfing, P. Krüger, and J. Pollmann, "Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using gaussian-orbital basis sets," Phys. Rev. B 48:17791-17805, 1993.
220 L. Hedin and S. Lundquist, in Solid State Physics, edited by H. Ehenreich, F. Seitz, and D. Turnbull, Academic Press, New York, 1969, Vol. 23, p. 1.
221 A. L. Wachs, T. Miller, T. C. Hsieh, A. P. Shapiro, and T. C. Chiang, "Angle-resolved photoemission studies of Ge(111)-c(2 x 8), Ge(111)-(1 x 1)H, Si(111)-(7 x 7), and Si(100)-(2 x 1)," Phys. Rev. B 32:2326-2333, 1985.
222 J. E. Ortega and F. J. Himpsel, "Inverse-photoemission study of Ge(100), Si(100), and GaAs(100): Bulk bands and surface states," Phys. Rev. B 47:2130-2137, 1993.
223 M. Staedele, M. Moukara, J. A. Majewski, P. Vogl, and A. Gorling, "Exact exchange Kohn-Sham formalism applied to semiconductors," Phys. Rev. B 59:10031-10043, 1999.
224 W. Koch and M. C. Holthausen, A Chemists' Guide to Density Functional Thoery, Wiley-VCH, Weinheim, 2001.
225 D. Pines, Elementary Excitations in Solids, Wiley, New York, 1964.
226 D. Pines and P. Nozières, The Theory of Quantum Liquids, Vol. I, Addison-Wesley Inc., Redwood City, 1989.
227 M. Rohlfing and S. G. Louie, "Electron-hole excitations and optical spectra from first principles," Phys. Rev. B 62:4927, 2000.
228 L. X. Benedict and E. L. Shirley, "Ab initio calculation of epsilon2 including the electron-hole interaction: Application to GaN and CaF2," Phys. Rev. B 59:5441-5451, 1999.
229 A. Zangwill and P. Soven, "Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases," Phys. Rev. A 21:1561, 1980.
230 E. Runge and E. K. U. Gross, "Density-functional theory for time-dependent systems," Phys. Rev. Lett. 52:997-1000, 1984.
231 M. E. Casida, in Recent Developments and Applications of Density Functional Theory, edited by J. M. Seminario, Elsevier, Amsterdam, 1996, p. 391.
232 A. Gorling, "Exact exchange-correlation kernel for dynamic response properties and excitation energies in density-functional theory," Phys. Rev. A 57:3433-3436, 1998.
233 K. Yabana and G. F. Bertsch, "Time-dependent local-density approximation in real time," Phys. Rev. B 54:4484-4487, 1996.
234 I. Vasiliev, S. Ogut, and J. R. Chelikowsky, "Ab initio excitation spectra and collective electronic response in atoms and clusters," Phys. Rev. Lett. 82:1919-1922, 1999.
235 F. Kootstra, P. L. de Boeij, and J. G. Snijders, "Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals," Phys. Rev. B 62:7071-7083, 2000.
236 J. B. Staunton, J. Poulter, B. Ginatempo, E. Bruno, and D. D. Johnson, "Incommensurate and commensurate antiferromagnetic spin fluctuations in Cr and Cr alloys from ab initio dynamical spin susceptibility calculations," Phys. Rev. Lett. 82:3340-3343, 1999.
237 R. van Leeuwen, "Key concepts of time-dependent density-functional theory," Int. J. Mod. Phys. B 15:1969-2023, 2001.
238 G. Onida, L. Reining, and A. Rubio, "Electronic excitations: density-functional versus many-body Green's-function approaches," Rev. Mod. Phys. 74:601, 2002.
239 H. Uchiyama, K. M. Shen, S. Lee, A. Damascelli, D. H. Lu, D. L. Feng, Z.-X. Shen, and S. Tajima, "Electronic structure of MgB2 from angle-resolved photoemission spectroscopy," Phys. Rev. Lett. 88:157002, 2002.
240 J. M. An and W. E. Pickett, "Superconductivity of MgB62: Covalent bonds driven metallic," Phys. Rev. Lett. 86:4366-4369, 2001.
241 J. Kortus, I. I. Mazin, K. D. Belashchenko, V. P. Antropov, and L. L. Boyer, "Superconductivity of metallic boron in MgB2," Phys. Rev. Lett. 86:4656-4659, 2001.
242 P. B. Allen and B. Mikovic, in Solid State Phys., Vol. 37, edited by H. Ehrenreich, F. Seitz, and D. Turnbull, Academic, New York, 1982, p. 1.
243 D. Rainer, Prog. Low Temp. Phys., North-Holland, Amsterdam, 1986, Vol. 10, pp. 371-424.
244 H. J. Choi, D. Roundy, H. Sun, M. L. Cohen, and S. G. Louie, "First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism," Phys. Rev. B 66:020513, 2002.
245 G. R. Stewart, "Heavy-fermion systems," Rev. Mod. Phys. 56:755-787, 1984.
246 W. Jones and N. H. March, Theoretical Solid State Physics, Vol. I, John Wiley and Sons, New York, 1976.
247 A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Unabridged reprinting of 1989 version), Dover, Mineola, New York, 1996.
248 L. Mihaly and M. C. Martin, Solid state physics: problems and solutions, John Wiley and Sons, New York, 1996.
249 J. W. Strutt (Lord Rayleigh), Theory of Sound, Vol. 1, Sec 88, Reprint: Dover Publications, New York, 1945.
250 W. Ritz, "Über eine neue Methode zur Losung Gewisser Variationsprobleme der matahematischen physik," Reine Angew. Math. 135:1, 1908.
251 P. Ehrenfest, "Bemurkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik," Z. Phys. 45:455, 1927.
252 M. Born and V. Fock, "Beweis des Adiabatensatzes," Z. Phys. 51:165, 1928.
253 P. Güttiger, "Das Verhalten von Atomen im magnetischen Drefeld," Z. Phys. 73:169, 1931.
254 W. Pauli, Handbuch der Physik, Springer, Berlin, 1933, pages 83-272 relates to force and stress.
255 H. Hellmann, Einfuhrung in die Quantumchemie, Franz Duetsche, Leipzig, 1937.
256 R. P. Feynman, "Forces in molecules," Phys. Rev. 56:340, 1939.
257 M. Born, W. Heisenberg, and P. Jordan, "Zur Quantenmechanik, II," Z. Phys. 35:557, 1926.
258 B. Finkelstein, "Über den Virialsatz in der Wellenmechanik," Z. Phys. 50:293, 1928.
259 V. Fock, "Naherungsmethode zur losung des quanten-mechanischen mehrkorperprobleme," Z. Phys. 63:855, 1930.
260 J. C. Slater, "The virial and molecular structure," J. Chem. Phys. 1:687, 1933.
261 R. D. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, second edition, Academic Press, New York, 1976.
262 Y. H. Shao, C. A. White, and M. Head-Gordon, "Efficient evaluation of the Coulomb force in density-functional theory calculations," J. Chem. Phys. 114:6572-6577, 2001.
263 E. M. Landau and L. P. Pitaevskii, Statistical Physics: Part 1, Pergamon Press, Oxford, England, 1980.
264 J. K. L. MacDonald, "Successive approximations by the Rayleigh-Ritz variation method," Phys. Rev. 43:830, 1933.
265 L. D. Landau and E. M. Lifshitz, Quantum Mechanics: non-relativistic theory, Pergamon Press, Oxford, England, 1977.
266 R. Shankar, Principles of Quantum Mechanics, Plenum Publishing, New York, 1980.
267 X. Gonze and J. P. Vigneron, "Density functional approach to non-linear response coefficients in solids," Phys. Rev. B 39:13120, 1989.
268 X. Gonze, "Perturbation expansion of variational principles at arbirary order," Phys. Rev. A 52:1086-1095, 1995.
269 J. C. Slater, Symmetry and Energy Bands in Crystals (Corrected and reprinted version of 1965 Quantum Theory of Molecules and Solids, Vol. 2), Dover, New York, 1972.
270 V. Heine, Group Theory, Pergamon Press, New York, 1960.
271 M. Tinkham, Group Theory and Quantum Mechanics, McGraw-HIll, New York, 1964.
272 M. J. Lax, Symmetry Principles in Solid State and Molecular Physics, Wiley, New York, 1974.
273 H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B 13:5188-5192, 1976.
274 A. H. MacDonald, "Comment on special points for Brillouin-zone integrations," Phys. Rev. B 18:5897-5899, 1978.
275 A. Baldereschi, "Mean-value point in the Brillouin zone," Phys. Rev. B 7:5212-5215, 1973.
276 D. J. Chadi and M. L. Cohen, "Electronic structure of Hg1-xCdxTe alloys and charge-density calculations using representative k points," Phys. Rev. B 7:692-699, 1973.
277 J. Moreno and J. M. Soler, "Optimal meshes for integrals in real- and reciprocal-space unit cells," Phys. Rev. B 45:13891-13898, 1992.
278 J. F. Janak, in Computational Methods in Band Theory, edited by P. M. Marcus, J. F. Janak, and A. R. Williams, Plenum, New York, 1971, pp. 323-339.
279 G. Gilat, "Analysis of methods for calculating spectral properties in solids," J. Comput. Phys. 10:432-65, 1972.
280 G. Gilat, "Methods of Brillouin zone integration," Methods Comput. Phys. 15:317-70, 1976.
281 A. H. MacDonald, S. H. Vosko, and P. T. Coleridge, "Extensions of the tetrahedron method for evaluating spectral properties of solids," J. Phys. C: Solid State Phys. 12:2991-3002, 1979.
282 P. E. Blöchl, O. Jepsen, and O. K. Andersen, "Improved tetrahedron method for Brillouin-zone integrations," Phys. Rev. B 49:16223-16233, 1994.
283 L. Van Hove, "The occurrence of singularities in the elastic frequency distribution of a crystal," Phys. Rev. 89:1189-1193, 1953.
284 W. Jones and N. H. March, Theoretical Solid State Physics, Vol. II, John Wiley and Sons, New York, 1976.
285 J. M. Luttinger, "Fermi surface and some simple equilibrium properties of a system of interacting fermions," Phys. Rev. 119:1153, 1960.
286 R. M. Martin, "Fermi-surface sum rule and its consequences for periodic Kondo and mixed-valence systems," Phys. Rev. Lett. 48(5):362-365, 1982.
287 S. Goedecker, "Decay properties of the finite-temperature density matrix in metals," Phys. Rev. B 58:3501-3502, 1998.
288 J. W. Gibbs, "Fourier series," Nature (Letter to the Editor) 59:200, 1898.
289 S. Ismail-Beigi and T. A. Arias, "Locality of the density matrix in metals, semiconductors and insulators," Phys. Rev. Lett. 82:2127-2130, 1999.
290 J. Bardeen, "Theory of the work function. II. the surface double layer," Phys. Rev. 49:653, 1936.
291 U. von Barth and L. Hedin, "A local exchange-correlation potential for the spin polarized case: I," J. Phys. C 5:1629, 1972.
292 E. P. Wigner, "Effects of the electron interaction on the energy levels of electrons in metals," Trans. Faraday Soc. 34:678, 1938.
293 M. Gell-Mann and K. A. Brueckner, "Correlation energy of an electron gas at high-density," Phys. Rev. 106:364, 1957.
294 W. J. Carr and A. A. Maradudin, "Ground state energy of a high-density electron gas," Phys. Rev. 133:371, 1964.
295 W. J. Carr, "Energy, specific heat, and magnetic properties of the low-density electron gas," Phys. Rev. 122:1437, 1961.
296 B. Holm, "Total energies from GW calculations," Phys. Rev. Lett. 83:788-791, 1999.
297 D. M. Ceperley and B. J. Alder, "Ground state of the electron gas by a stochastic method," Phys. Rev. Lett. 45:566-569, 1980.
298 G. Ortiz and P. Ballone, "Correlation energy, structure factor, radial distribution function and momentum distribution of the spin-polarized uniform electron gas," Phys. Rev. B 50:1391-1405, 1994.
299 Y. Kwon, D. M. Ceperley, and R. M. Martin, "Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study," Phys. Rev. B 58:6800-6806, 1998.
300 J. P. Perdew and A. Zunger, "Self-interaction correction to density-functional approximations for many-electron systems," Phys. Rev. B 23:5048, 1981.
301 S. Vosko, L. Wilk, and M. Nusair, "Accurate spin-dependent electron liquid corelation energies for local spin density calculations: a critical analysis," Can. J. Phys. 58:1200, 1983.
302 G. Ortiz, M. Harris, and P. Ballone, "Correlation energy, structure factor, radila density distribution function, and momentum distribution of the spin-polarized electron gas," Phys. Rev. B 50:1391-1405, 1994.
303 P. Gori-Giorgi, F. Sacchetti, and G. B. Bachelet, "Analytic structure factors and pair correlation functions for the unpolarized electron gas," Phys. Rev. B 61:7353-7363, 2000.
304 J. C. Slater, "Cohesion in monovalent metals," Phys. Rev. 35:509, 1930.
305 I.-W. Lyo and E. W. Plummer, "Quasiparticle band structure of Na and simple metals," Phys. Rev. Lett. 60:1558-1561, 1988.
306 E. Jensen and E. W. Plummer, "Experimental band structure of Na," Phys. Rev. Lett. 55:1912, 1985.
307 J. Lindhard, "On the properties of a gas of charged particles," Kgl. Danske Videnskab. Selskab, Mat.-fys. Medd. 28:8, 1954.
308 P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," Phys. Rev. 136:B864-871, 1964.
309 N. David Mermin, "Thermal properties of the inhomogeneous electron gas," Phys. Rev. 137:A1441-1443, 1965.
310 Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N. H. March, Plenum, New York, 1983.
311 Density Functional Methods in Physics, edited by R. M. Dreizler and J. da Providencia, Plenum, New York, 1985.
312 R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-body Problem, Springer, Berlin, 1990.
313 Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, Plenum, New York, 1995.
314 R. O. Jones and O. Gunnarsson, "The density functional formalism, its applications and prospects," Rev. Mod. Phys. 61:689-746, 1989.
315 W. Kohn, "Nobel lecture: Electronic structure of matter - wave functions and density functionals," Rev. Mod. Phys. 71:1253-1266, 1999.
316 L. H. Thomas, "The calculation of atomic fields," Proc. Cambridge Phil. Roy. Soc. 23:542-548, 1927.
317 E. Fermi, "Un metodo statistico per la determinazione di alcune priorieta dell'atome," Rend. Accad. Naz. Lincei 6:602-607, 1927.
318 P. A. M. Dirac, "Note on exchange phenomena in the Thomas-Fermi atom," Proc. Cambridge Phil. Roy. Soc. 26:376-385, 1930.
319 C. F. von Weizsacker, "Zur Theorie der Kernmassen," Z. Phys. 96:431, 1935.
320 D. A. Kirzhnits, "Quantum corrections to the Thomas-Fermi equation," Soviet Phys. - JETP 5:64, 1957.
321 R. P. Feynman, N. Metropolis, and E. Teller, "Equations of state of elements based on the generalized Fermi-Thomas theory," Phys. Rev. 75:1561-1573, 1949.
322 E. Teller, "On the stability of molecules in the Thomas-Fermi theory," Rev. Mod. Phys. 34:627-630, 1962.
323 W. Kohn, in Highlights in Condensed Matter Theory, edited by F. Bassani, F. Fumi, and M. P. Tosi, North Holland, Amdterdam, 1985, p. 1.
324 M. Levy, "Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the n-representability problem." Proc. Nat. Acad. Sci. USA 76:6062, 1979.
325 M. Levy, "Electron densities in search of hamiltonians," Phys. Rev. A 26:1200, 1982.
326 M. Levy and J. P. Perdew, in Density Functional Methods in Physics, edited by R. M. Dreizler and J. da Providencia, Plenum, New York, 1985, p. 11.
327 E. Lieb, in Physics as Natural Philosophy, edited by A. Shimony and H. Feshbach, MIT Press, Cambridge, 1982, p. 111.
328 E. Lieb, "Density functionals for coulomb systems," Int. J. Quant. Chem. 24:243, 1983.
329 E. Lieb, in Density Functional Methods in Physics, edited by R. M. Dreizler and J. da Providencia, Plenum, New York, 1985, p. 31.
330 T. L. Gilbert, "Hohenberg-Kohn theorem for nonlocal external potentials," Phys. Rev. B 12:2111, 1975.
331 O. Gunnarsson, B. I. Lundqvist, and J. W. Wilkins, "Contribution to the cohesive energy of simple metals: Spin-dependent effect," Phys. Rev. B 10:1319-1327, 1974.
332 G. Vignale and M. Rasolt, "Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields," Phys. Rev. B 37:10685-10696, 1988.
333 G. Vignale and W. Kohn, "Current-dependent exchange-correlation potential for dynamical linear response theory," Phys. Rev. Lett. 77:2037-2040, 1996.
334 K. Capelle and E. K. U. Gross, "Spin-density functionals from current-density functional theory and vice versa: A road towards new approximations," Phys. Rev. Lett. 78:1872-1875, 1997.
335 R. van Leeuwen, "Causality and symmetry in time-dependent density-functional theory," Phys. Rev. Lett. 80:1280-1283, 1998.
336 J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr. "Density-functional theory for fractional particle number: Derivative discontinuities of the energy," Phys. Rev. Lett. 49:1691-1694, 1982.
337 N. T. Maitra, I. Souza, and K. Burke, "Current-density functional theory of the response of solids," Phys. Rev. B 68:045109, 2003.
338 G. Wannier, "Dynamics of band electrons in electric and magnetic fields," Rev. Mod. Phys. 34:645, 1962.
339 G. Nenciu, "Dynamics of band electrons in electric and magnetic fields: rigorous justification of the effective hamiltonians," Rev. Mod. Phys. 63:91, 1991.
340 X. Gonze, Ph. Ghosez, and R. W. Godby, "Density-polarization functional theory of the response of a periodic insulating solid to an electric field," Phys. Rev. Lett. 74:4035-4038, 1995.
341 R. M. Martin and G. Ortiz, "Functional theory of extended coulomb systems," Phys. Rev. B 56:1124-1140, 1997.
342 R. M. Martin and G. Ortiz, "Recent developments in the theory of polarization in solids," Solid State Commun. 102:121-126, 1997.
343 J. E. Harriman, "Orthonormal orbitals for the representation of an arbitrary density," Phys. Rev. A 24:680-682, 1981.
344 W. A. Harrison, Electronic Structure and the Properties of Solids, Dover, New York, 1989.
345 J. Harris, "Adiabatic-connection approach to Kohn-Sham theory," Phys. Rev. A 29:1648, 1984.
346 O. Gunnarsson and B. I. Lundqvist, "Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism," Phys. Rev. B 13:4274, 1976.
347 M. Levy and J. P. Perdew, "Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals, shape of the correlation potential and diamagnetic susceptibility for atoms," Phys. Rev. A 32:2010-2021, 1985.
348 O. Gunnarsson, M. Jonson, and B. I. Lundqvist, "Descriptions of exchange and correlation effects in inhomogeneous electron systems," Phys. Rev. B 20:3136, 1979.
349 R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs, and W. M. C. Foulkes, "Exchange and correlation in silicon." Phys. Rev. B 57:8972-8982, 1998.
350 O. Gritsenko, R. van Leeuwen, and E. J. Baerends, "Analysis of electron interaction and atomic shell structure in terms of local potentials," J. Chem. Phys. 101:8455, 1994.
351 J. P. Perdew and M. Levy, "Physical content of the exact Kohn-Sham orbital energies: Band gaps and derivative discontinuities," Phys. Rev. Lett. 51:1884-1887, 1983.
352 L. J. Sham and M. Schlüter, "Density-functional theory of the energy gap," Phys. Rev. Lett. 51:1888-1891, 1983.
353 C. Almbladh and U. von Barth, "Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues," Phys. Rev. B 31:3231, 1985.
354 M. Levy, J. P. Perdew, and V. Sahni, "Exact differential equation for the density and ionization energy of a many-particle system," Phys. Rev. A 30:2745, 1984.
355 A. Gorling, "Density-functional theory for excited states," Phys. Rev. A 54:3912-3915, 1996.
356 J. F. Janak, "Proof that dE/dn = epsilon in density-functional theory," Phys. Rev. B 18:7165, 1978.
357 D. Mearns, "Inequivalence of physical and Kohn-Sham Fermi surfaces," Phys. Rev. B 38:5906, 1988.
358 E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann, in Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, Plenum Press, New York, 1995, p. 149.
359 I. Vasiliev, S. Ogut, and J. R. Chelikowsky, "First-principles density-functional calculations for optical spectra of clusters and nanocrystals," Phys. Rev. B 65:115416, 2002.
360 D. J. Thouless and J. G. Valatin, "Time-dependent Hartree-Fock equations and rotational states of nuclei," Nucl. Phys. 31:211, 1962.
361 T. Ando, "Density-functional calculation of sub-band structure in accumulation and inversion layers," Phys. Rev. B 13:3468-3477, 1976.
362 G. Vignale and M. Rasolt, "Density-functional theory in strong magnetic field," Phys. Rev. Lett. 59:2360-2363, 1987.
363 H. J. F. Jansen, "Many-body properties calculated from the Kohn-Sham equations in density-functional theory," Phys. Rev. B 43:12025, 1991.
364 Y.-H. Kim and A. Gorling, "Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel," Phys. Rev. Lett. 89:096402, 2002.
365 T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Coulomb Correlations in Electronic Structure: Beyond the Local Density Approximation, edited by V. I. Anisimov, Gordon & Breach, Tokyo, 1998.
366 V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, "First principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA + U method," J. Phys.: Condensed Matter 9:767-808, 1997.
367 J. P. Perdew and K. Burke, "Comparison shopping for a gradient-corrected density functional," Int. J. Quant. Chem. 57:309-319, 1996.
368 M. D. Towler, A. Zupan, and M. Causa, "Density functional theory in periodic systems using local gaussian basis sets," Computer Physics Commun. 98:181-205, 1996.
369 F. Herman, J. P. Van Dyke, and I. P. Ortenburger, "Improved statistical exchange approximation for inhomogeneous many-electron systems," Phys. Rev. Lett. 22:807, 1969.
370 P. S. Svendsen and U. von Barth, "Gradient expansion of the exchange energy from second-order density response theory," Phys. Rev. B 54:17402-17413, 1996.
371 A. D. Becke, "Density-functional exchange-energy approximation with correct asymptotic behavior," Phys. Rev. A 38:3098-3100, 1988.
372 J. P. Perdew and Y. Wang, "Accurate and simple analytic representation of the electron-gas correlation energy," Phys. Rev. B 45:13244-13249, 1992.
373 J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77:3865-3868, 1996.
374 B. Hammer, L. B. Hansen, and J. K. Norskov, "Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals," Phys. Rev. B 59:7413-7421, 1999.
375 S.-K. Ma and K. A. Brueckner, "Correlation energy of an electron gas with slowly varying high density," Phys. Rev. 165:18-31, 1968.
376 C. Lee, W. Yang, and R. G. Parr, "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density," Phys. Rev. B 37:785-789, 1988.
377 R. Colle and O. Salvetti, "Approximate calculation of the correlation energy for the closed and open shells," Theo. Chim. Acta 53:59-63, 1979.
378 J. B. Krieger, Y. Chen, G. J. Iafrate, and A. Savin, "Construction of an accurate SIC-corrected correlation energy functional based on an electron gas with a gap," preprint, 2000.
379 J. Rey and A. Savin, "Virtual space level shifting and correlation energies." Int. J. Quant. Chem. 69:581-587, 1998.
380 D. R. Hamann, "Generalized gradient theory for silica phase transitions," Phys. Rev. Lett. 76(4):660-663, 1996.
381 J. A. White and D. M. Bird, "Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations," Phys. Rev. B 50:4954-4957, 1994.
382 V. P. Antropov, M. I. Katsnelson, M. van Schilfgaarde, and B. N. Harmon, "Ab initio spin dynamics in magnets," Phys. Rev. Lett. 75:729-732, 1995.
383 M. Uhl and J. Kübler, "Exchange-coupled spin-fluctuation theory: Application to Fe, Co, and Ni," Phys. Rev. Lett. 77:334-337, 1996.
384 T. Oda, A. Pasquarello, and R. Car, "Fully unconstrained approach to noncollinear magnetism: Application to small fe clusters," Phys. Rev. Lett. 80:3622-3625, 1998.
385 D. M. Bylander, Q. Niu, and L. Kleinman, "Fe magnon dispersion curve calculated with the frozen spin-wave method," Phys. Rev. B 61:R11875-R11878, 2000.
386 Y.-H. Kim, I.-H. Lee S. Nagaraja, J. P. Leburton, R. Q. Hood, and R. M. Martin, "Two-dimensional limit of exchange-correlation energy functional approximations," Phys. Rev. B 61:5202-5211, 2000.
387 A. Svane and O. Gunnarsson, "Localization in the self-interaction-corrected density-functional formalism," Phys. Rev. B 37:9919, 1988.
388 A. Svane and O. Gunnarsson, "Transition-metal oxides in the self-interaction-corrected density functional formalism," Phys. Rev. Lett. 65:1148-1151, 1990.
389 W. M. Temmerman, Z. Szotek, and H. Winter, "Self-interaction corrected electronic structure of La2CuO4," Phys. Rev. B 47, 1993.
390 A. Svane, Z. Szotek, W. M. Temmerman, J. Lægsgaard, and H. Winter, "Electronic structure of cerium pnictides under pressure," J. Phys.: Condens. Matter.
391 V. I. Anisimov, J. Zaanen, and O. K. Andersen, "Band theory and Mott insulators: Hubbard U instead of Stoner I," Phys. Rev. B 44:943, 1991.
392 J. Hubbard, "Electron correlations in narrow energy bands IV the atomic representation," Proc. Roy. Soc. London, series A 285:542, 1965.
393 D. Baeriswyl, D. K. Campbell, J. M. P. Carmelo, and F. Guinea, The Hubbard Model, Plenum Press, New York, 1995.
394 M. R. Norman, "Band theory and the insulating gap in CoO," Phys. Rev. B 40:10632-10634, 1989.
395 L. J. Sham and M. Schlüter, "Density functional theory of the band gap," Phys. Rev. B 32:3883, 1985.
396 R. T. Sharp and G. K. Horton, "A variational approach to the unipotential many-electron problem," Phys. Rev. 90:317, 1953.
397 D. M. Bylander and L. Kleinman, "The optimized effective potential for atoms and semiconductors," Int. J. Mod. Phys. 10:399-425, 1996.
398 J. B. Krieger, Y. Li, and G. J. Iafrate, "Exact relations in the optimized effective potential method employing an arbitrary Exc," Phys. Lett. A 148:470-473, 1990.
399 J. B. Krieger, Y. Li, and G. J. Iafrate, "Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory," Phys. Rev. A 45:101, 1992.
400 J. B. Krieger, Y. Li, and G. J. Iafrate, in Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, Plenum Press, New York, 1995, p. 191.
401 J. C. Slater, "A simplification of the Hartree-Fock method," Phys. Rev. 81:385-390, 1951.
402 M. Ernzerhof and G. E. Scuseria, "Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional," J. Chem. Phys. 98:5029-5036, 1999.
403 A. D. Becke, "A new mixing of Hartree-Fock and local density-functional theories," J. Chem. Phys. 98:1372-1377, 1993.
404 A. D. Becke, "Density functional thermochemistry III. The role of exact exchange," J. Chem. Phys. 98:5648-5652, 1993.
405 J. P. Perdew, M. Ernzerhof, and K. Burke, "Rationale for mixing exact exchange with density functional approximations," J. Chem. Phys. 105:9982-9985, 1996.
406 C. Filippi, C. J. Umrigar, and X. Gonze, "Excitation energies from density functional perturbation theory," J. Chem. Phys. 107:9994-10002, 1997.
407 S. Kurth, J. P. Perdew, and P. Blaha, "Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs," Int. J. Quantum Chem. 75:889, 1999.
408 W. Kolos and L. Wolniewicz, "Potential-energy curves for the X1g, b3u, and C1u states of the hydrogen molecule," J. Chem. Phys. 43:2429, 1965.
409 C. O. Almbladh and A. C. Pedroza, "Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms," Phys. Rev. A 29:2322-2330, 1984.
410 L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, "Assessment of Gaussian-2 and density functional methods for the computation of enthalpies of formation," J. Chem. Phys. 106:1063, 1997.
411 D. C. Patton, D. V. Porezag, and M. R. Pederson, "Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules," Phys. Rev. B 55:7454-7459, 1997.
412 A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew, "Pressure-induced phase transitions in solid Si, SiO2, and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals," Phys. Rev. B 58:11266, 1998.
413 W. E. Pickett, "Pseudopotential methods in condensed matter applications," Computer Physics Reports 9:115, 1989.
414 D. J. Singh, Planewaves, Pseudopotentials, and the APW Method, Kluwer Academic Publishers, Boston, 1994, and references therein.
415 J. Harris, "Simplified method for calculating the energy of weakly interacting fragments," Phys. Rev. B 31:1770-1779, 1985.
416 M. Weinert, R. E. Watson, and J. W. Davenport, "Total-energy differences and eigenvalue sums," Phys. Rev. B 32:2115-2119, 1985.
417 W. M. C. Foulkes and R. Haydock, "Tight-binding models and density-functional theory," Phys. Rev. B 39:12520-12536, 1989.
418 Otto F. Sankey and David J. Niklewski, "Ab initio multicenter tight-binding model for molecular dynamics simulations and other applications in covalent systems," Phys. Rev. B 40:3979-3995, 1989.
419 M. Methfessel, "Independent variation of the density and potential in density functional methods," Phys. Rev. B 52:8074, 1995.
420 A. J. Read and R. J. Needs, "Tests of the Harris energy functional," J. Phys. Cond. Matter 1:7565, 1989.
421 E. Zaremba, "Extremal properties of the Harris energy functional," J. Phys. Cond. Matter 2:2479, 1990.
422 I. J. Robertson and B. Farid, "Does the Harris energy functional possess a local maximum at the ground-state density?" Phys. Rev. Lett. 66:3265-3268, 1991.
423 K. W. Jacobsen, J. K. Norskov, and M. J. Puska, "Interatomic interactions in the effective-medium theory," Phys. Rev. B 35:7423-7442, 1987.
424 D. M. C. Nicholson, G. M. Stocks, Y. Wang, W. A. Shelton, Z. Szotek, and W. M. Temmerman, "Stationary nature of the density-functional free energy: Application to accelerated multiple-scattering calculations," Phys. Rev. B 50:14686-14689, 1994.
425 M. J. Gillan, "Calculation of the vacancy formation energy in aluminum," J. Phys.: Condens. Matter 1:689, 1989.
426 N. Marzari, D. Vanderbilt, and M. C. Payne, "Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators," Phys. Rev. Lett. 79:1337-1340, 1997.
427 P. H. Dederichs and R. Zeller, "Self-consistency iterations in electronic-structure calculations," Phys. Rev. B 28:5462, 1983.
428 K.-M. Ho, J. Ihm, and J. D. Joannopoulos, "Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations," Phys. Rev. B 25:4260-4262, 1982.
429 P. Bendt and A. Zunger, "New approach for solving the density-functional self-consistent-field problem," Phys. Rev. B 26:3114-3137, 1982.
430 G. P. Srivastava, "Broyden's method for self-consistent field convergence acceleration," J. Phys. A 17:L317, 1984.
431 C. G. Broyden, "A class of methods for solving nonlinear simulataneous equations," Math. Comput. 19:577-593, 1965.
432 D. Singh, H. Krakauer, and C. S. Wang, "Accelerating the convergence of self-consistent linearized augmented-plane-wave calculations," Phys. Rev. B 34:8391-8393, 1986.
433 D. Vanderbilt and S. G. Louie, "Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method," Phys. Rev. B 30:6118, 1984.
434 D. D. Johnson, "Modified Broyden's method for accelerating convergence in self-consistent calculations," Phys. Rev. B 38:12807-12813, 1988.
435 D. G. Anderson, "Iterative procedures for non-linear integral equations," Assoc. Comput. Mach. 12:547, 1965.
436 P. Pulay, "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. theory," Mol. Phys. 17:197-204, 1969.
437 M. Allen and D. Tildesley, Computer simulation of liquids, Oxford University Press, New York, Oxford, 1989.
438 M. Parrinello and A. Rahman, "Crystal structure and pair potentials: A molecular-dynamics study," Phys. Rev. Lett. 45:1196-1199, 1980.
439 I. Souza and J. L. Martins, "Metric tensor as the dynamical variable for variable-cell-shape molecular dynamics," Phys. Rev. B 55:8733-8742, 1997.
440 M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64:1045-1097, 1992.
441 C. F. Fischer, The Hartree-Fock Method for Atoms: A Numerical Approach, John Wiley and Sons, New York, 1977.
442 J. C. Slater, Quantum Theory of Atomic Structure, Vol. 1, McGraw-Hill, New York, 1960.
443 J. C. Slater, Quantum Theory of Atomic Structure, Vol. 2, McGraw-Hill, New York, 1960.
444 S. E. Koonin and D. C. Meredith, Computational Physics, Addison Wesley, Menlo Park, CA, 1990.
445 F. Herman and S. Skillman, Atomic Structure Calculations, Prentice-Hall, Engelwood Cliffs, N. J., 1963.
446 D. D. Koelling and B. N. Harmon, "A technique for relativistic spin-polarized calculations," J. Phys. C 10:3107-3114, 1977.
447 A. H. MacDonald, W. E. Pickett, and D. Koelling, "A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions," J. Phys. C: Solid State Phys. 13:2675-2683, 1980.
448 J. D. Jackson, Classical Electrodynamics, Wiley, New York, 1962.
449 M. S. Hybertsen and S. G. Louie, "Spin-orbit splitting in semiconductors and insulators from the ab initio pseudopotential," Phys. Rev. B 34:2920, 1986.
450 G. Theurich and N. A. Hill, "Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials," Phys. Rev. B 64:073106, 2001.
451 P. A. M. Dirac, "The quantum theory of the electron, Part II," Proc. Roy. Soc. London Ser. A 118:351, 1928.
452 A. Messiah, Quantum Mechanics, Vol. II, Wiley, New York, 1964.
453 J. D. Bjorken and S. D. Drell, Relativistic Quantum Mechanics, McGraw-Hill, New York, 1964.
454 F. R. Vukajlovic, E. L. Shirley, and R. M. Martin, "Single-body methods in 3d transition-metal atoms." Phys. Rev. B 43:3994, 1991.
455 J. C. Slater, The Self-Consistent Field Theory for Molecules and Solids: Quantum Theory of Molecules and Solids, Vol. 4, McGraw-Hill, New York, 1974.
456 A. K. McMahan, R. M. Martin, and S. Satpathy, "Calculated effective hamiltonian for La2CuO4 and solution i approximation," Phys. Rev. B 38:6650, 1988.
457 J. F. Herbst, R. E. Watson, and J. W. Wilkins, "Relativistic calculations of 4f excitation energies in the rare-earth metals: Further results," Phys. Rev. B 17:3089-3098, 1978.
458 M. S. Hybertsen and M. Schlüter and N. E. Christensen, "Calculation of coulomb interaction parameters for La2CuO4 using a constrained-density-functional approach," Phys. Rev. B 39:9028, 1989.
459 O. K. Andersen and O. Jepsen, "Explicit, first-principles tight-binding theory," Physica 91B:317, 1977.
460 G. K. Straub and Walter A. Harrison, "Analytic methods for the calculation of the electronic structure of solids," Phys. Rev. B 31:7668-7679, 1985.
461 O. K. Andersen, "Simple approach to the band structure problem," Solid State Commun. 13:133-136, 1973.
462 D. A. Liberman, "Virial theorem in self-consistent-field calculations," Phys. Rev. B 3:2081-2082, 1971.
463 J. F. Janak, "Simplification of total-energy and pressure calculations in solids," Phys. Rev. B 9:3985-3988, 1974.
464 A. R. Mackintosh and O. K. Andersen, in Electrons at the Fermi Surface, edited by M. Springford, Cambridge Press, Cambridge, 1975, p. 149.
465 V. Heine, in Solid State Physics, edited by H. Ehenreich, F. Seitz, and D. Turnbull, Academic Press, New York, 1980, Vol. 35, p. 1.
466 J. M. Ziman, Principles of the Theory of Solids, Cambridge University Press, Cambridge, 1989.
467 V. Heine, in Solid State Physics, edited by H. Ehrenreich, F. Seitz, and D. Turnbull, Academic, New York, 1970, p. 1.
468 W. A. Harrison, Pseudopotentials in the Theory of Metals, Benjamin, New York, 1966.
469 M. L. Cohen and V. Heine, in Solid State Physics, edited by H. Ehrenreich, F. Seitz, and D. Turnbull, Academic, New York, 1970, p. 37.
470 M. L. Cohen and J. R. Chelikowsky, Electronic Structure and Optical Properties of Semiconductors, 2nd ed., Springer-Verlag, Berlin, 1988.
471 D. R. Hamann, M. Schlüter, and C. Chiang, "Norm-conserving pseudopotentials," Phys. Rev. Lett. 43:1494-1497, 1979.
472 L. Kleinman and D. M. Bylander, "Efficacious form for model pseudopotentials," Phys. Rev. Lett. 48:1425-1428, 1982.
473 P. E. Blöchl, "Generalized separable potentials for electronic-structure calculations," Phys. Rev. B 41:5414-5416, 1990.
474 D. Vanderbilt, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism," Phys. Rev. B 41:7892, 1990.
475 P. E. Blöchl, "Projector augmented-wave method," Phys. Rev. B 50:17953-17979, 1994.
476 G. Kresse and D. Joubert, "From ultrasoft pseudopotentials to the projector augmented-wave method," Phys. Rev. B 59:1758-1775, 1999.
477 E. Amaldi, O. D'Agostino, E. Fermi, B. Pontecorvo, F. Rasetti, and E. Segre, "Artificial radioactivity induced by neutron bombardment - II," Proc. Ry. Soc. (London) Series A 149:522-558, 1935.
478 J. Callaway, "Electron energy bands in sodium," Phys. Rev. 112:322, 1958.
479 E. Antoncik, "A new formulation of the method of nearly free electrons," Czech. J. Phys. 4:439, 1954.
480 E. Antoncik, "Approximate formulation of the orthogonalized plane-wave method," J. Phys. Chem. Solids 10:314, 1959.
481 J. C. Phillips and L. Kleinman, "New method for calculating wave functions in crystals and molecules," Phys. Rev. 116:287, 1959.
482 W. C. Herring and A. G. Hill, "The theoretical constitution of metallic beryllium," Phys. Rev. 58:132, 1940.
483 F. Herman, "Calculation of the energy band structures of the diamond and germanium crystals by the method of orthogonalized plane waves," Phys. Rev. 93:1214, 1954.
484 T. O. Woodruff, "Solution of the Hartree-Fock-Slater equations for silicon crystal by the method of orthogonalized plane waves," Phys. Rev. 98:1741, 1955.
485 F. Herman, "Speculations on the energy band structure of Ge-Si alloys," Phys. Rev. 95:847, 1954.
486 F. Bassani, "Energy band structure in silicon crystals by the orthogonalized plane-wave method," Phys. Rev. 108:263-264, 1957.
487 B. Lax, "Experimental investigations of the electronic band structure of solids," Rev. Mod. Phys. 30:122, 1958.
488 M. H. Cohen and V. Heine, "Cancellation of kinetic and potential energy in atoms, molecules, and solids," Phys. Rev. 122:1821, 1961.
489 N. W. Ashcroft, "Electron-ion pseudopotentials in metals," Phys. Lett. 23:48-53, 1966.
490 I. V. Abarenkov and V. Heine, "The model potential for positive ions," Phil. Mag. 12:529, 1965.
491 A. O. E. Animalu, "Non-local dielectric screening in metals," Phil. Mag. 11:379, 1965.
492 A. O. E. Animalu and V. Heine, "The screened model potential for 25 elements," Phil. Mag. 12:1249, 1965.
493 P. A. Christiansen, Y. S. Lee, and K. S. Pitzer, "Improved ab initio effective core potentials for molecular calculations," J. Chem. Phys. 71:4445-4450, 1979.
494 M. Krauss and W. J. Stevens, "Effective potentials in molecular quantum chemistry," Ann. Rev. Phys. Chem 35:357, 1984.
495 W. C. Topp and J. J. Hopfield, "Chemically motivated pseudopotential for sodium," Phys. Rev. B 7:1295-1303, 1973.
496 E. tions," J. Phys. C 13:L189, 1980.
502 N. Troullier and J. L. Martins, "Efficient pseudopotentials for plane-wave calculations," Phys. Rev. B 43:1993-2006, 1991.
503 A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, "Optimized pseudopotentials," Phys. Rev. B 41:1227, 1990.
504 G. Kresse, J. Hafner, and R. J. Needs, "Optimized norm-conserving pseudopotentials," J. Phys.: Condens. Matter 4:7451, 1992.
505 C. W. Greeff and W. A. Lester, Jr., "A soft Hartree-Fock pseudopotential for carbon with application to quantum Monte Carlo," J. Chem. Phys. 109:1607-1612, 1998.
506 I. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester, Jr., "Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar," J. Chem. Phys. 114:7790-7794, 2001.
507 S. G. Louie, S. Froyen, and M. L. Cohen, "Nonlinear ionic pseudopotentials in spin-density-functional calculations," Phys. Rev. B 26:1738-1742, 1982.
508 S. Goedecker and K. Maschke, "Transferability of pseudopotentials," Phys. Rev. A 45:88-93, 1992.
509 M. Teter, "Additional condition for transferability in pseudopotentials," Phys. Rev. B 48:5031-5041, 1993.
510 A. Filippetti, David Vanderbilt, W. Zhong, Yong Cai, and G. B. Bachelet, "Chemical hardness, linear response, and pseudopotential transferability," Phys. Rev. B 52:11793-11804, 1995.
511 X. Gonze, R. Stumpf, and M. Scheffler, "Analysis of separable potentials," Phys. Rev. B 44:8503, 1991.
512 N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett, and R. B. Dunning, "Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids," Phys. Rev. B 55:2005-2017, 1997.
513 P. E. Blöchl, `The Projector Augmented Wave method: Algortithm and Results', Conference of the Asian Consortium for Computational Materials Science, Bangalore, India, 2001.
514 S. Baroni and R. Resta, "Ab initio calculation of the macroscopic dielectric constant in silicon," Phys. Rev. B 33:7017, 1986.
515 M. S. Hybertsen and S. G. Louie, "Ab initio static dielectric matrices from the density-functional approach. I. formulation and application to semiconductors and insulators," Phys. Rev. B 35:5585, 1987.
516 C. P. Slichter, Principles of Magnetic Resonance, Third Ed., Springer Verlag, Berlin, 1996.
517 F. Mauri, B. G. Pfrommer, and S. G. Louie, "Ab initio theory of NMR chemical shifts in solids and liquids," Phys. Rev. Lett. 77:5300-5303, 1996.
518 T. Gregor, F. Mauri, and R. Car, "A comparison of methods for the calculation of NMR chemical shifts," J. Chem. Phys. 111:1815-1822, 1999.
519 G. B. Bachelet, D. M. Ceperley, and M. G. B. Chiocchetti, "Novel pseudo-hamiltonian for quantum Monte Carlo simulations," Phys. Rev. Lett. 62:2088-2091, 1989.
520 M. W. C. Foulkes and M. Schlüter, "Pseudopotentials with position-dependent electron masses," Phys. Rev. B 42:11505-11529, 1990.
521 A. Bosin, V. Fiorentini, A. Lastri, and G. B. Bachelet, "Local norm-conserving pseudo-hamiltonians," Phys. Rev. A 52:236, 1995.
522 E. L. Shirley and R. M. Martin, "GW quasiparticle calculations in atoms," Phys. Rev. B 47:15404-15412, 1993.
523 E. L. Shirley and R. M. Martin, "Many-body core-valence partitioning," Phys. Rev. B 47:15413-15427, 1993.
524 M. Dolg, U. Wedig, H. Stoll, and H. Preuss, "Energy-adjusted ab initio pseudopotentials for the first row transition elements," J. Chem. Phys. 86:866-872, 1987.
525 T. L. Beck, "Real-space mesh techniques in density-functional theory," Rev. Mod. Phys. 72:1041-1080, 2000.
526 J. R. Chelikowsky, N. Troullier, and Y. Saad, "Finite-difference-pseudopotential method: Electronic structure calculations without a basis," Phys. Rev. Lett. 72:1240-1243, 1994.
527 B. Segall, "Energy bands of aluminum," Phys. Rev. 124:1797-1806, 1961.
528 V. Heine, "The band structure of aluminum III. A self-consistent calculation," Proc. Roy. Soc. (London) A240:361, 1957.
529 V. Heine and D. Weaire, in Solid State Physics, edited by H. Ehrenreich, F. Seitz, and D. Turnbull, Academic, New York, 1970, p. 249.
530 J. Ihm, A. Zunger, and M. L. Cohen, "Momentum-space formalism for the total energy of solids," J. Phys. C 12:4409, 1979.
531 P. Y. Yu and M. Cardona, Fundamentals of Semiconductors: Physics and Materials Properties, Springer-Verlag, Berlin, 1996.
532 S. B. Zhang, C.-Y. Yeh, and A. Zunger, "Electronic structure of semiconductor quantum films," Phys. Rev. B 48:11204-11219, 1993.
533 L. W. Wang and A. Zunger, "Solving Schrödinger's equation around a desired energy: Application to silicon quantum dots," J. Chem. Phys. 48:2394-2397, 1994.
534 L. W. Wang, J. Kim, and A. Zunger, "Electronic structures of [110]-faceted self-assembled pyramidal InAs/GaAs quantum dots," Phys. Rev. B 59:5678-5687, 1999.
535 J. R. Chelikowsky, N. Troullier, Y. Saad, and K. Wu, "Higher-order finite-difference pseudopotential method: An application to diatomic molecules," Phys. Rev. B 50:11355-11364, 1994.
536 B. Fornberg and D. Sloan, in Acta Numerica 94, edited by A. Iserles, Cambridge Press, Cambridge, 1994, pp. 203-267.
537 L. Collatz, The Numerical Treatment of Differential Equations, 3rd ed., Springer-Verlag, Berlin, 1960.
538 E. L. Briggs, D. J. Sullivan, and J. Bernholc, "Large-scale electronic-structure calculations with multigrid acceleration," Phys. Rev. B 52:R5471-R5474, 1995.
539 F. Gygi and G. Galli, "Real-space adaptive-coordinate electronic-structure calculations," Phys. Rev. B 52:R2229-R2232, 1995.
540 N. A. Modine, Gil Zumbach, and E. Kaxiras, "Adaptive-coordinate real-space electronic-structure calculations for atoms, molecules, and solids," Phys. Rev. B 55:10289-10301, 1997.
541 Y.-H. Kim, M. Staedele, and R. M. Martin, "Density-functional study of small molecules within the Krieger-Li-Iafrate approximation," Phys. Rev. A 60:3633-3640, 1999.
542 I.-H. Lee, Y.-H. Kim, and R. M. Martin, "One-way multigrid method in electronic-structure calculations," Phys. Rev. B 61:4397-4400, 2000.
543 S. C. Brenner and L. R. Scott, A Multigrid Tutorial, Springer, New York, 1994.
544 J. E. Pask, B. M. Klein, C. Y. Fong, and P. A. Sterne, "Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach," Phys. Rev. B 59:12352-12358, 1999.
545 J. E. Pask, B. M. Klein, P. A. Sterne, and C. Y. Fong, "Finite-element methods in electronic-structure theory," Comput. Phys. Commun. 135:1, 2001.
546 E. Hernandez, M. J. Gillan, and C. M. Goringe, "Basis functions for linear-scaling first-principles calculations," Phys. Rev. B 55:13485-13493, 1997.
547 E. Tsuchida and M. Tsukada, "Electronic-structure calculations based on the finite-element method," Phys. Rev. B 52:5573-5578, 1995.
548 W. L. Briggs, A Multigrid Tutorial, SIAM, Philadelphia, 1987.
549 A. Brandt, "Multiscale scientific computation: Six year research summary," Available at www.wisdom.weizmann.ac.il/ achi., 1999.
550 I. Daubechies, Ten Lectures on Wavelets, SIAM, Philadelphia, 1992.
551 C. K. Chui, Wavelets: Theory, Algorithms, and Applications, Academic, San Diego, 1994.
552 M. Heiskanen, T. Torsti, M. J. Puska, and R. M. Nieminen, "Multigrid method for electronic structure calculations," Phys. Rev. B 63:245106, 2001.
553 T. A. Arias, "Multiresolution analysis of electronic structure: semicardinal and wavelet bases," Rev. Mod. Phys. 71:267-311, 1999.
554 F. Gygi, "Electronic-structure calculations in adaptive coordinates," Phys. Rev. B 48:11692-11700, 1993.
555 D. R. Hamann, "Application of adaptive curvilinear coordinates to the electronic structure of solids," Phys. Rev. B 51(11):7337-7340, 1995.
556 D. R. Hamann, "Comparison of global and local adaptive coordinates for density-functional calculations," Phys. Rev. B 63:075107, 2001.
557 P. J. H. Denteneer and W. van Haaringen, "The pseudopotential-density-functional method in momentum space: details and test cases," J. Phys. C 18:4127, 1985.
558 G. P. Srivastava and D. Weaire, "The theory of the cohesive energy of solids," Advances in Physics 36:463-517, 1987.
559 N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, "A projector augmented wave (PAW) code for electronic structure calculations, part I: atompaw for generating atom-centered functions," Comp. Phys. Commun. 135:329-347, 2001.
560 N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, "A projector augmented wave (PAW) code for electronic structure calculations, part II: pwpaw for periodic solids in a plane wave basis," Comp. Phys. Commun. 135:348-376, 2001.
561 M. T. Yin and M. L. Cohen, "Theory of ab initio pseudopotential calculations," Phys. Rev. B 25:7403-7412, 1982.
562 W. C. Herring and M. H. Nichols, "Thermionic emission," Rev. Mod. Phys. 21:185-270, 1949.
563 K. Kunc and R. M. Martin, "Atomic structure and properties of polar Ge-GaAs(100) interfaces," Phys. Rev. B 24(6):3445-3455, 1981.
564 E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, "Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule," Phys. Rev. B 24:864-875, 1981.
565 K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, "Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics," Phys. Rev. B 43:6796, 1991.
566 L. Stixrude, R. E. Cohen, and D. J. Singh, "Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation," Phys. Rev. B 50:6442-6445, 1994.
567 A. F. Goncharov, E. Gregoryanz, H.-K. Mao amd Z. Liu, and R. J. Hemley, "Optical evidence for a nonmolecular phase of nitrogen above 150 GPa," Phys. Rev. Lett. 85:1262-1265, 2000.
568 J. Cho and M. Scheffler, "Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach," Phys. Rev. B 53:10685-10689, 1996.
569 J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, "Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation," Phys. Rev. B 46(11):6671-6687, 1992.
570 F. Gygi, "Adaptive riemannian metric for plane-wave electronic-structure calculations," Europhys. Lett. 19:617-620, 1992.
571 G. B. Bachelet and N. E. Christensen, "Relativistic and core-relaxation effects on the energy bands of gallium arsenide and germanium," Phys. Rev. B 31:879-887, 1985.
572 Ph. Ghosez, J.-P. Michenaud, and X. Gonze, "Dynamical atomic charges: The case of ABO3 compounds," Phys. Rev. B 58:6224-6240, 1998.
573 W. Zhong, R. D. King-Smith, and D. Vanderbilt, "Giant LO-TO splittings in perovskite ferroelectrics," Phys. Rev. Lett. 72:3618-3621, 1994.
574 K. Kunc and R. M. Martin, "Ab initio force constants in GaAs: a new approach to calculation of phonons and dielectric properties," Phys. Rev. Lett. 48(6):406-409, 1982.
575 M. T. Yin and M. L. Cohen, "Ab initio calculation of the phonon dispersion relation: Application to si," Phys. Rev. B 25:4317-4320, 1982.
576 S. Wei and M. Y. Chou, "Ab initio calculation of force constants and full phonon dispersions," Phys. Rev. Lett. 69:2799-2802, 1992.
577 N. Marzari and D. J. Singh, "Dielectric response of oxides in the weighted density approximation," Phys. Rev. B 62:12724-12729, 2000.
578 C. G. Van de Walle and R. M. Martin, "Theoretical study of Si/Ge interfaces," J. Vac. Sci. Tech. B 3(4):1256-1259, 1985.
579 A. Baldereschi, S. Baroni, and R. Resta, "Band offsets in lattice-matched heterojunctions: A model and first-principles calculations for GaAs/AlAs," Phys. Rev. Lett. 61:734-737, 1988.
580 N. E. Christensen, "Dipole effects and band offsets at semiconductor interfaces," Phys. Rev. B 37:4528, 1988.
581 W. R. L. Lambrecht, B. Segall, and O. K. Andersen, "Self-consistent dipole theory of heterojunction band offsets," Phys. Rev. B 41:2813, 1990.
582 W. A. Harrison, E. A. Kraut, J. R. Waldrop, and R. W. Grant, "Polar heterojunction interfaces," Phys. Rev. B 18:4402-4410, 1978.
583 G. Bratina, L. Vanzetti, L. Sorba, G. Biasiol, A. Franciosi, M. Peressi, and S. Baroni, "Lack of band-offset transitivity for semiconductor heterojunctions with polar orientation: ZnSe-Ge(001); Ge-GaAs(001); and ZnSe-GaA(001)," Phys. Rev. B 50:11723-11729, 1994.
584 A. A. Stekolnikov, J. Furthmüller, and F. Bechstedt, "Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction," Phys. Rev. B 65:115318, 2002.
585 E. Penev, P. Kratzer, and M. Scheffler, "Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001)," J. Chem. Phys. 110:3986-3994, 1999.
586 S. B. Healy, C. Filippi, P. Kratzer, E. Penev, and M. Scheffler, "Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study," Phys. Rev. Lett. 87:016105, 2001.
587 M. Rohlfing, P. Krüger, and J. Pollmann, "Quasiparticle band structures of clean, hydrogen- and sulfur-terminated Ge(001) surfaces," Phys. Rev. B 54:13759-13766, 1996.
588 M. Machon, S. Reich, C. Thomsen, D. Sanchez-Portal, and P. Ordejon, "Ab initio calculations of the optical properties of 4-a-diameter single-walled nanotubes," Phys. Rev. B 66:155410, 2002.
589 J. C. Slater and G. F. Koster, "Simplified LCAO method for the periodic potential problem," Phys. Rev. 94:1498-1524, 1954.
590 W. A. Harrison, Elementary Electronic Structure, World Publishing, Singapore, 1999.
591 D. A. Papaconstantopoulos, Handbook of Electronic Structure of Elemental Solids, Plenum, New York, 1986.
592 Tight-Binding Approach to Computational Materials Science, edited by P. E. A. Turchi, A. Gonis, and L. Columbo, Materials Research Society, Warrendale PA, 1998.
593 C. M. Goringe, D. R. Bowler, and E. Hernandez, "Tight-binding modelling of materials," Rep. Prog. Phys. 60:1447-1512, 1997.
594 H. Jones, N. Mott, and Skinner, "A theory of the form of the x-ray emission bands of metals," Phys. Rev. 45:379, 1934.
595 M. D. Stiles, "Generalized Slater-Koster method for fitting band structures," Phys. Rev. B 55:4168-4173, 1997.
596 P. Vogl, H. P. Hjalmarson, and J. D. Dow, "A semi-empirical tight-binding theory of the electronic structure of semiconductors," Europhys. Lett. 44:365, 1983.
597 N. Bernstein, M. J. Mehl, D. A. Papaconstantopoulos, N. I. Papanicolaou, M. Z. Bazant, and E. Kaxiras, "Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model," Phys. Rev. B 62:4477-4487, 2000.
598 S. G. Louie, in Carbon Nanotubes, Topics Appl. Phys., edited by M. S. Dresselhaus, G. Dresselhaus, and Ph. Avouris, Springer-Verlag, Berlin, 2001, Vol. 80, pp. 113-145.
599 D. A. Papaconstantopoulos, M. J. Mehl, J. C. Erwin, and M. R. Pederson, in Tight-Binding Approach to Computational Materials Science, edited by P. E. A. Turchi, A. Gonis, and L. Columbo, Materials Research Society, Warrendale PA, 1998.
600 E. J. Mele and P. Kral, "Electric polarization of heteropolar nanotubes as a geometric phase," Phys. Rev. Lett. 88:056803, 2002.
601 O. F. Sankey and D. J. Niklewski, "Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems," Phys. Rev. B 40:3979, 1989.
602 R. E. Cohen, M. J. Mehl, and D. A. Papaconstantopoulos, "Tight-binding total-energy method for transition and noble metals," Phys. Rev. B 50(19):14694-14697, 1994.
603 D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert, and R. Kaschner, "Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon," Phys. Rev. B 51:12947-12957, 1995.
604 L. Goodwin, A. J. Skinner, and D. G. Pettifor, "Generating transferable tight-binding parameters: application to silicon," Europhys. Lett. 9:701, 1989.
605 I. Kwon, R. Biswas, C. Z. Wang, K. M. Ho, and C. M. Soukoulis, "Transferable tight-binding models for silicon," Phys. Rev. B 49:7242, 1994.
606 T. J. Lenosky, J. D. Kress, I. Kwon, A. F. Voter, B. Edwards, D. F. Richards, S. Yang, and J. B. Adams, "Highly optimized tight-binding model of silicon," Phys. Rev. B 55:1528-1544, 1997.
607 C. Z. Wang, B. C. Pan, and K. M. Ho, "An environment-dependent tight-binding potential for Si," J. Phys.: Condens. Matter 11:2043-2049, 1999.
608 J. Kim, J. W. Wilkins, F. S. Khan, and A. Canning, "Extended Si --P[311--P] defects," Phys. Rev. B 55:16186, 1997.
609 J. Kim, F. Kirchhoff, J. W. Wilkins, and F. S. Khan, "Stability of Si-interstitial defects: From point to extended defects," Phys. Rev. Lett. 84:503, 2000.
610 N. C. Bacalis, D. A. Papaconsta "Transferable tight-binding parameters for ferromagnetic and paramagnetic iron," Physica B 296(1-3):125-129, 2001.
611 F. Jensen, An Introduction to Computational Chemistry, John Wiley and Sons, New York, 1998.
612 C. J. Cramer, Essentials of Computational Chemistry: Theories and Models, Wiley, New York, 2002.
613 H. Eschrig, Optimized LCAO Methods, Springer, Berlin, 1987.
614 R. Orlando, R. Dovesi, C. Roetti, and V. R. Saunders, "Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors," J. Phys. Condens. Matter 2:7769, 1990.
615 V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, and C. M. Zicovich-Wilson, CRYSTAL 98 User's Manual (University of Torino, Torino). See http://www.theochem.unito.it/, , 2003.
616 B. Delley, "From molecules to solids with the DMol3 approach," J. Chem. Phys. 113:7756-7764, 2000.
617 J. M. Soler, E. Artacho, J. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, "The SIESTA method for ab initio order-N materials simulations," J. Phys. : Condens. Matter 14:2745-2779, 2002.
618 S. F. Boys, "Electron wave functions I. A general method for calculation for the stationary states of any molecular system," Proc. Roy. Soc. London, series A 200:542, 1950.
619 G. E. Scuseria, "Linear scaling density functional calculations with gaussian orbitals," J. Phys. Chem. A 103:4782-4790, 1999.
620 J. K. Perry, J. Tahir-Kheli, and W. A. Goddard, "Antiferromagnetic band structure of La2CuO4: Becke-3-Lee-Yang-Parr calculations," Phys. Rev. B 63:144510, 2001.
621 K. N. Kudin, G. E. Scuseria, and R. L. Martin, "Hybrid density-functional theory and the insulating gap of UO2," Phys. Rev. Lett. 89:266402, 2002.
622 J. Muscat, A. Wander, and N. M. Harrison, "On the predivction of band gaps from hybrid density-functional theory," Chem. Phys. Lett. 342:397, 2001.
623 P. R. C. Kent, R. Q. Hood, M. D. Towler, R. J. Needs, and G. Rajagopal, "Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon," Phys. Rev. B 57:15293, 1998.
624 B. Delley, "An all-electron numerical method for solving the local density functional for polyatomic molecules," J. Chem. Phys. 92:508-517, 1990.
625 K. Koepernik and H. Eschrig, "Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme," Phys. Rev. B 59:1743-1757, 2000.
626 J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho, "Numerical atomic orbitals for linear-scaling calculations," Phys. Rev. B 64:235111, 2001.
627 M. R. Pederson and K. A. Jackson, "Variational mesh for quantum-mechanical simulations," Phys. Rev. B 41:7453-7461, 1990.
628 A. D. Becke, "A multicenter numerical integration scheme for polyatomic molecules," J. Chem. Phys. 88:2547-2553, 1988.
629 P. Ordejon, E. Artacho, and J. M. Soler, "Self-consistent Order-N density functional calculations for very large systems," Phys. Rev. B 53:R10441-R10444, 1996.
630 D. Sanchez-Portal, E. Artacho, J. I. Pascual J. Gomez-Herrero, R. M. Martin, and J. M. Soler, "First principles study of the adsorption of C-60 on Si(111)," Surface Sci. 482:39-43, 2001.
631 G. A. Baraff and M. Schluter, "Self-consistent Green's-function calculation of the ideal Si vacancy," Phys. Rev. Lett. 41:892, 1978.
632 J. Bernholc, N. O. Lipari, and S. T. Pantelides, "Self-consistent method for point defects in semiconductors: Application to the vacancy in silicon," Phys. Rev. Lett. 41:895, 1978.
633 P. J. Feibelman, "First-principles total-energy calculation for a single adatom on a crystal," Phys. Rev. Lett. 54:2627-2630, 1985.
634 P. J. Feibelman, "Force and total-energy calculations for a spatially compact adsorbate on an extended, metallic crystal surface," Phys. Rev. B 35:2626-2646, 1987.
635 S. G. Louie, K.-M. Ho, and M. L. Cohen, "Self-consistent mixed-basis approach to the electronic structure of solids," Phys. Rev. B 19:1774-1782, 1979.
636 G. Li and Y. Chang, "Planar-basis pseudopotential calculations of the si(001)2 x 1 surface with and without hydrogen passivation," Phys. Rev. B 48:12032-12036, 1993.
637 J. Ziman, in Solid State Physics, edited by H. Ehenreich, F. Seitz, and D. Turnbull, Academic Press, New York, 1971, Vol. 26, pp. 1-101.
638 Computational Methods in Band Theory, edited by P. M. Marcus, J. F. Janak, and A. R. Williams, Plenum, New York, 1971.
639 T. Loucks, The Augmented Plane Wave Method, Benjamin, New York, 1967.
640 J. O. Dimmock, in Solid State Physics, edited by H. Ehenreich, F. Seitz, and D. Turnbull, Academic Press, New York, 1971, Vol. 26, pp. 104-274.
641 P. Lloyd and P. V. Smith, "Multiple scattering theory in condensed materials," Adv. Phys. 21:29, 1972.
642 W. H. Butler, P. H. Dederichs, A. Gonis, and R. L. Weaver, Applications of Multiple Scattering Theory to Material Science, Materials Reserach Society, Pittsburg, Penn., 1992.
643 H. Skriver, The LMTO Method, Springer, New York, 1984.
644 O. K. Andersen, "Linear methods in band theory," Phys. Rev. B 12:3060-3083, 1975.
645 M. I. Chodorow, "Energy band structure of copper," Phys. Rev. 55:675, 1939.
646 L. F. Mattheiss, "Energy bands for the iron transition series," Phys. Rev. 134:A970-A973, 1964.
647 V. Heine, "s-d interaction in transition metals," Phys. Rev. 153:673-682, 1967.
648 J. W. D. Connolly, "Energy bands in ferromagnetic nickel," Phys. Rev. 159:415, 1967.
649 J. Korringa, "On the calculation of the energy of a Bloch wave in a metal," Physica 13:392, 1947.
650 W. Kohn and N. Rostocker, "Solution of the Schrodinger equation in periodic lattices with an application to metallic lithium," Phys. Rev. 94:1111, 1954.
651 J. W. Strutt [Lord Rayleigh], "On the influence of obstacles arranged in rectangular order upon the properties of the medium," Phil. Mag. 23:481-502, 1892.
652 R. Zeller, P. H. Dederichs, B. Ujfalussy, L. Szunyog, and P. Weinberger, "Theory and convergence properties of the screened Korringa-Kohn-Rostoker method," Phys. Rev. B 52:8807-8812, 1995.
653 T. Huhne, C. Zecha, H. Ebert, P. H. Dederichs, and R. Zeller, "Full-potential spin-polarized relativistic Korringa-Kohn-Rostoker method implemented and applied to bcc Fe, fcc Co, and fcc Ni," Phys. Rev. B 58:10236, 1998.
654 E. N. Economou, Green's Functions in Quantum Physics, 2nd Ed., Springer-Verlag, Berlin, 1992.
655 B. L. Gyorffy, in Applications of Multiple Scattering Theory to Material Science, edited by W. H. Butler, P. H. Dederichs, A. Gonis, and R. L. Weaver, Materials Research Society, Pittsburg, Penn., 1992, pp. 5-25.
656 P. Lloyd, "Wave propagtation through an assembly of spheres II: The density of single particle eigenstates," Proc. Phys. Soc, London 90:207-216, 1967.
657 S. Müller and A. Zunger, "Structure of ordered and disordered alpha-brass," Phys. Rev. B 63:094204, 2001.
658 P. Soven, "Coherent-potential model of substitutional disordered alloys," Phys. Rev. 156:809-813, 1967.
659 B. Velicky, S. Kirkpatrick, and H. EhrenreicElectronic structure of alloys," Phys. Rev. 135:A130, 1964.
662 G. M. Stocks, W. M. Temmerman, and B. L. Gyorffy, "Complete solution of the Korringa-Kohn-Rostocker coherent-potential-approximation equations: Cu-Ni alloys," Phys. Rev. Lett. 41:339-343, 1978.
663 J. S. Faulkner and G. M. Stocks, "Calculating properties with the coherent-potential approximation," Phys. Rev. B 21:3222-3244, 1980.
664 W. H. Butler, "Theory of electronic transport in random alloys: Korringa-Kohn-Rostoker coherent-potential approximation," Phys. Rev. B 31:3260, 1985.
665 A. F. Tatarchenko, V. S. Stepanyuk, W. Hergert, P. Rennert, R. Zeller, and P. H. Dederichs, "Total energy and magnetic moments in disordered FexCu1-x alloys," Phys. Rev. B 57:5213-5219, 1998.
666 D. D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Gyorffy, and G. M. Stocks, "Total-energy and pressure calculations for random substitutional alloys," Phys. Rev. B 41:9701-9716, 1990.
667 O. K. Andersen, in Computational Methods in Band Theory, edited by P. M. Marcus, J. F. Janak, and A. R. Williams, Plenum, New York, 1971, p. 178.
668 O. K. Andersen and O. Jepsen, "Explicit, first-principles tight-binding theory," Phys. Rev. Lett. 53:2571-2574, 1984.
669 J. Keller, "Modified muffin tin potentials for the band structure of semiconductors," J. Phys. C: Solid State Phys. 13:L85-L87, 1980.
670 D. Glötzel, B. Segall, and O. K. Andersen, "Self-consistent electronic structure of Si, Ge and diamond LMTO-ASA method," Solid State Commun. 36:403, 1980.
671 Y. Wang, G. M. Stocks, W. A. Shelton, and D. M. C. Nicholson, "Order-N multiple scattering approach to electronic structure calculations," Phys. Rev. Lett. 75:2867-2870, 1995.
672 O. K. Andersen, Z. Pawlowska, and O. Jepsen, "Illustration of the LMTO tight-binding representation: Compact orbitals and charge density in si," Phys. Rev. B 34:5253, 1986.
673 J. M. Soler and A. R. Williams, "Augmented-plane-wave forces," Phys. Rev. B 42:9728-9731, 1990.
674 R. Yu, D. Singh, and H. Krakauer, "All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method," Phys. Rev. B 93:6411-6422, 1991.
675 S. Mishra and S. Satpathy, "Kronig-penny model with the tail-cancellation method," Am. J. Phys. 69:512-513, 2001.
676 P. M. Marcus, "Variational methods in the computation of enegy bands," Int. J. Quant. Chem. 1S:567-588, 1967.
677 P. Blaha, K. Schwarz, P. Sorantin, and S.B. Trickey, "Full-potential, linearized augmented plane wave programs for crystalline systems," Computer Phys. Commun. 59(2):399, 1990.
678 A. R. Williams, J. Kübler, and Jr. C. D. Gelatt, "Cohesive properties of metallic compounds: Augmented-spherical-wave calculations," Phys. Rev. B 19:6094-6118, 1979.
679 D. D. Koelling and G. O. Arbman, "Use of energy derivative of the radial solution in an augmented plane wave method: application to copper," J. Phys. F: Met. Phys. 5:2041-2054, 1975.
680 H. Krakauer, M. Posternak, and A. J. Freeman, "Linearized augmented plane-wave method for the electronic band structure of thin films," Phys. Rev. B 19:1706-1719, 1979.
681 M. Weinert, E. Wimmer, and A. J. Freeman, "Total-energy all-electron density functional method for bulk solids and surfaces," Phys. Rev. B 26:4571-4578, 1982.
682 L. F. Mattheiss and D. R. Hamann, "Linear augmented-plane-wave calculation of the structural properties of bulk cr, mo, and w," Phys. Rev. B 33:823-840, 1986.
683 W. E. Pickett, "Electronic structure of the high-temperature oxide superconductors," Rev. Mod. Phys. 61:433, 1989.
684 H. J. F. Jansen and A. J. Freeman, "Total-energy full-potential linearized augmented-plane-wave method for bulk solids: Electronic and structural properties of tungsten," Phys. Rev. B 30:561-569, 1984.
685 R. E. Cohen, W. E. Pickett, and H. Krakauer, "Theoretical determination of strong electron-phonon coupling in YBa2Cu3O7," Phys. Rev. Lett. 64:2575-2578, 1990.
686 H. Krakauer, W. E. Pickett, and R. Cohen, "Analysis of electronic structure and charge density of the high-temperature superconductor YBa2Cu3O7," J. Superconductivity 1:111, 1988.
687 M. Methfessel, "Elastic constants and phonon frequencies of Si calculated by a fast full-potential linear-muffin-tin-orbital method," Phys. Rev. B 38:1537, 1988.
688 M. Methfessel, C. O. Rodriguez, and O. K. Andersen, "Fast full-potential calculations with a converged basis of atom-centered linear muffin-tin orbitals: Structural and dynamic properties of silicon," Phys. Rev. B 40:2009, 1989.
689 M. Methfessel and M. van Schilfgaarde, in Electronic Strcuture and Physical Properties of Solids: The uses of the LMTO method, edited by H. Dreysse, Springer, Heidelberg, 1999, pp. 114-147.
690 T. Fujiwara, "Electronic structure calculations for amorphous alloys," J. Non-Crystalline Solids 61-62:1039-48, 1984.
691 H. J. Nowak, O. K. Andersen, T. Fujiwara, O. Jepsen, and P. Vargas, "Electronic-structure calculations for amorphous solids using the recursion method and linear muffin-tin orbitals: Application to fe80b20," Phys. Rev. B 44:3577-3598, 1991.
692 S. K. Bose, O. Jepsen, and O. K. Andersen, "Real-space calculation of the electrical resistivity of liquid 3d transition metals using tight-binding linear muffin-tin orbitals," Phys. Rev. B 48:4265-4275, 1993.
693 O. Jepsen, O. K. Andersen, and A. R. Mackintosh, "Electronic structure of hcp transition metals," Phys. Rev. B 12:3084-3103, 1977.
694 S. Satpathy and Z. Pawlowska, "Construction of bond-centered wannier functions for silicon bands," Phys. Stat. Sol. (b) 145:555-565, 1988.
695 J. C. Duthi and D. G. Pettifor, "Correlation between d-band occupancy and crystal structure in the rare earths," Phys. Rev. Lett. 38:564-567, 1977.
696 R. Haydock, in Recursion Method and Its Applications, edited by D. G. Pettifor and D. L. Weaire, Springer-Verlag, Berlin, 1985.
697 J. Friedel, ` "Electronic structure of primary solid solutions in metals," ' Adv. Phys. 3:446, 1954.
698 O. K. Andersen, T. Saha-Dasgupta, R. Tank, C. Arcangeli, O. Jepsen, and G. Krier, in Electronic Structure and Physical Properties of Solids, edited by H. Dreysse, Springer, Berlin, 1998, pp. 3-84.
699 O. K. Andersen and T. Saha-Dasgupta, "Muffion-tin orbitals of arbitrary order," Phys. Rev. B 62:R16219-R16222, 2000.
700 K. H. Weyrich, "Full-potential linear muffin-tin-orbital method," Phys. Rev. B 37:10269-10282, 1988.
701 R. Car and M. Parrinello, in Simple Molecular Systems at Very High Density, edited by A. Polian, P. Loubeyre, and N. Boccara, Plenum, New York, 1989, p. 455.
702 D. K. Remler and P. A. Madden, "Molecular dynamics without effective potentials via the Car-Parrinello approach," Molecular Physics 70:921, 1990.
703 G. Pastore, E. Smargiassi, and F. Buda, "Theory of ab initio molecular-dynamics calculations," Phys. Rev. A 44:6334, 1991.
704 J. M. Thijssen, Computational Physics, Cambridge University Press, Cambridge, England, 2000.
705 G. Galli and M. Parrinello, in Computer Simulations in Material Science, edited by M. Meyer and V. Pontikis, Kluwer, Dordrecht, 1991, pp. 283-304.
706 M. E. PiTuckerm5>Physhout effecti4/tr>J.7 ulign="top">J.7 ulign="top"hodorof acration schemet199n3d em>J. Chem. Phys. 88:254101:1304.
a706 M. Methfeuckerm5>Physhout effecti4/tr>J.7 ulign="top">J.7 ulign="top"hoddorle scattetimterinttet199n3d em>J. Chem. Phys. 88:254101:1390.
S. F. Bpeciencissud inBPhys. ational Materials Science, edit 95.
O. K. umbo, oaterii-emoulculaodpolyatbinding model ofr system, ons," Phys. atioheiss./em> 482:394-3278 199.
ya>682 N. C. Man, andy ZecJohnson, fus, "TightDan, aAllaJ. MehPermatd D. G. PetMetti, molecutnergy and maations," Phys. Rev. Lett. 75:28656:2656.
J. W. Strnertycka of. StoCiccond V. R. Nowak,Cholc,eJ. Chem. Ptiona. 21:29, 3:327.
ya9papa86">ya>701 C. J. Man, andy Zec"Errculattion method rare emar dynamics withou for the elenergy and maations," Phys. s.: Condens. Matter 11:2043:6229-2278.
G. Pas and M, effecti4/tr>Phys. s.: Condens. Matter 11:2043:9539-td>3.
J. M. MehPerGrumb ele Cohen,tin, and J."P EurophState Commun.ns, edit4100:90.
G. GalSankey and D. J. Cohen,Allnalysimolecu," Phys. Rev. B 31:32603:7164-7171.
T. J. LenAngeliaJ. Meh, andy ZecaD. Dow, "n, fus, "Tightb initio multicear dynamics witho: is oydeterpact and uM. full-potal methoou G. i/emndiatericoitg travtion of thm>Phys. Rev. Lett. 75:28669-1077, 180.
M. MethfeulstfulhtDang, Th. FrGuera,g," Dowulsn PosterHaugkFrauenheim, Th. KpathuhaiG. Krier,t, and R.consistent elect- density of thional theory,inding model ofor solvingions in Matper,"olecxials simulaties of si> Phys. Rev. B 37:10258:7260-7268.
S. F. Gs, I. KecaD. DowFurthm and Aec"Effiab ini tio molecutnergy calculations for a a nonortwave methodof atoset> Phys. Rev. B 37:1025, 19582, 1997.
O. K. Xs, anzmultid Lbanstay of thional theorys ofuon arough Phys. Rev. A 44:6335-48,96, 194.
J. K. g, aey avrasovear augmenI. pr aelations of the siolar fl and," Phys. Rev. Lett. 75:2868125780 1998.
J. W. Low, "LaD.au. ArtachCoheifshnd D.e LMTO ab c constm>, editedPalcLMTO, CambriOx>abdand, 2000.<195>
J. BernhokeyNye,hysica erties of Solidslline S, CambriOx>abdrsity Press, CambriOx>abdand, 2000.<195>
H. SkriveW metle Cohen,tin, and J."Cdensity of theructural properties of tungstnt systemsductors," J. PhyRev. Lett. 41:339-0(14):950-td8.
J. M. Ho, and M.C.-MattuegallNison,moE. PicWebd D. G. Petann, "LinearVonal, and encies of Si ructural properties of tungsteion metals using e Carnergy calculations for a>J. PhyRev. Lett. 41:339-982, 1976.
K. Koepe, and M.C.-Mattueg L. GyoNison,moE. rVonal, and encies of Si e Carnergy calculations for a>cations in cov eleion metals," Phys. Rev. B 12:30829-178, 1580.
T. J. ne, "s-dcaD. DowiveramOrder-Mc momen, for tomic uctural proper" Phys. s. F: Met.13:L85-L82153.
S. MülleTatio. Pascn and O.Ho, "ARhbeD. G. Petti,Phys. Rev. B 26:45767:064106.
S. F. BoyBastruoubeyGi fuszziA. R. MacTesuffios Funspotal metcatito electrlaugmenI. pr ael" Phys. Rev. B/em> 75:28658:9971-9974.
O. K. AenAngQuongg L. Gyo "AKleilf-consistent elect-ed Korlculations," Phys. Rev. B 48:42656-10734-10737.
D. Sang, aey avrasov. G. Petaey avrasovear augme-I. pr ael and the ines withics witho: in-tin-orbital methodch," MolecuRev. B 37:1025, 16480 16497.
R. Car ancks, c, Nh. Aec"Enic structzed rely of S tungstor silbridr-PaH-Fock calculunctions I. A >Phys. Rev. 94:11116:954.
S. K. Bosde Gransc" Phys. Rev. B 51:12947-6798.
P. J. g, aey avrasov. G. Petaey avrasovearEn-phonon coupliction in trphononon bene-w erties of metallic cosilbridlaugme-I. pr ael and t> Phys. Rev. B 37:1025, 16497 16500.
R. Yu, D.Resuf. A. JacKnalf-consistent electrtof electronic transp of anyamond ical resyI. pr ael" J. PhyRev. Lett.< 34:5253, 7146-7195.
K. KoePdams,L Stlewoodthe calculation of the energymacroscopuctzed resmethod rs,"a fast nized cn frequ>J. Phys. C: Soli13:L85-L84890.
R. HaydocResuffiternak, and A. J. FreBalFeO>Phys. Rev. Lett. 75:28670-1010/td>3.
P. BlahheyGhosez, Xs, anzmulhheyLambd J. M. So-Marci, V.audtheBorn-ive potent densiulk cr rehartethnf a:Theor-byoccupadends: metals uctu of tof liqiconral properfesuperm>Phys. Rev. B 57:52137-676519768.
S. F. Gs,hfeuliash1999tlign="n in trphn d-bandonic trashe ines withivonal, ansmetal,onductor YBa JETP 88.<696 (1960)]>Phys. ZheyEkspacTeoret.iz 38:564-56967.
G. E. ScuPettisand . L. Gyorffy, "CompleEn-phonon coupliction in trp, ononOrdttio R. L. snductivity ansition metals," Phys. Rev. 75:28628:801-805.
J. O. DimDowiopf icdlysisorder s in dhar L. tion metal-," >Phys. Rev. 135:A1386:443-454.
M. WeinerTowlacorogna, Cohen, "Self- A. MadKeyLamf-consistent electration of the energyqadep met obstacectronic bann coupling in YBaPhys. Rev. >/em> 75:28655:8371986.
J. BernhokeyCdokeecuNeuensitring approalbridmetmethct-on densitagnetic nicm>Phys. Rev. B 57:5217:1108, 197.
P. J. Ceta fusulead- A. U "LaD.Total-lar dynamics withou" J. Phys. C: Soli 103:47822:250, 1908.
R. Yu,Mackubio. PasAenAlento, Xs,BlaringLk,CholalbasS. T. Panie, K.-M. "ini Aio molecu cotoabon of C-6ol denac uctural prosiliconmallonductors," J. PhyRev. Lett. 75:28677:23, 190.
A. F. TatPetaove f-conuctors," Compuhys. 3:446,50-1-208.
G. Li andBelomoid, in "MultiS"ARhM. MarTwe hir-KhgneieJ. MehNayfehngLk,Wc nirngLk,MethsS. T. PanChaiebthe bservof the enatic stayied Kttiowitaytallulenabrindilculdttole eigenm> Compuhppl. Lett.75:28680:841-801.
<="b01 P. BlaAore, m-mrtr><. J. FreQung atioruou"ation to fe8allvonal methodt199n3d emv ele m -dep met tys ofuon arough Phys. Rev. B 51:12948:5090-5094.
A. D. BeckhodCJ. Phy Rev. B 37:10253:15638, 5650.
G. E. CasAenUll"Ful, U "ez-Hess"Linea ArtachKeyUerGronergyD-functional theoryatito electr molou" CompuBer, "Tnd A.C: Soli
W. Kohterntoa napasrcangkaueeitelf- A. MadLk,Knindilysimolecuw a convsnduc-empeuctioof thelarirm>Rev. Modperntog. 61:433,0:380.
H. J. NowForbirdirkpatoranntlout effW"EnergyThck cd m of ann-pe m -dep met tyH-Fock calculations for aication to fe80b2> O +2> O collisor a>J. PhyRev. Lett.
O. K. AndSuginolout Yk,Meyamoa rgyD-functional theoryatito electron densitys witho: Stabtterions in M u, 59:1743-12579 1997.
H. SkriveTcoezide Cohen,Kosloveall-eleccurmmun CoheffiJ.7 ulie m -dep met tyingeö equation in pe>J. Chem. Phys. 88:25471:3967-3971.
solakiyie="k01 R. Yu,MacTsolakiyieanchez-Portal, and E. Arten,tin, and J."Ction of the energyzed cne I. pr aelgstn60. Artna= tight-bim -dep met tyy functional method and the inerbitals," Phys. Rev. B 48:426661, 2416.
M. I. ChoAadLk,M7"d emonis,CaeeleA. R. Mackubio. "Assnmseectrhf ex3">J. Chem. Phys. 88:254115:3006-3011.
R. HaydochilfLeeuwena Artachnholac,ePhys. Rev. BA41:339-982490.
P. BlaGert, E F. SeirophStatectronieectder,TO e elhysttioe Couet t, Cambrin, Dams, D. J. Strp, rk, 1967.
A. D. n and Nstruction of bond-cW functions for sialied to s in cov elebands in fe>Phys. Rev. B 57:5217:4388-4391.
G. E. ScuBlountem>Solid State Physics, edited by H. Ehenreicrh, F. Seitz, and D. Turnbull, Academic Press, rk, 1967.
D. Sang, a, "truction of bond-csom emar dynamils of arb Fe,eximation," el ansvonalctrfcula">Rev. Mod. Phys. 61:43332:296-290.
H. J. angEdm elon. A. JacRueet 1999tliLrbitugmentmolecugnetiar dynamils of ar>Rev. Mod. Phys. 61:433354578-474.
O. K. Nk,M7"znd . L. Petti,Phys. Rev. B 57:52156:12847-12888.
G. PastorH.nW functory ofture of primaronic structexcitl, ansmetafluencsg properl struc >Phys. Rev. 94:1115-4891-197.
R. Yu,G, a, K,oneetliLrbitugmenfns in Quantumar dynesrystal strucm> Phys. Rev. 134:A98982,.
M. I. DtruttB5">J. Phys. C: Solid State Phys. 13:L858:2695-2706.
P. M. MarWrsen andolf-consistent electrpotential forcesrystaulenalrbitugmenfns in Quafculebands in fe>Phys. Rev. B/em> 75:28621:13.
O. K. n and Nstris oydetrties of metallwave in a srystaW functions for s>Phys. Rev. B 12:308415:3, 1990.
O. K. Le, ". L. Petti,Phys. Rev. B/em> 75:28686:5341-5341.
G. E. SyoNisTdeaskidancheBeckrabocdly T. PanCohelliottriiSpaorce decayr structuparti-le eigensy functim, anxantuncsg proro: is oydet I. ulesmetafwolout thck nd m of anm>Phys. Rev. B/em> 75:28688:/td>05.
D. GlAchKeyMcMahan. Janak,Annnd R. Cohen,tin, and J."Cuprmmunle utlneemalbridnal integrW functions for s.Phys. Rev. B 51:12942:6268.
="kudin0sch/tr>="k01 H. J. Iarz, /tr>. StoCzyn, " E. Arten,, aAlbirm> "Hubbard-ulations for amorphCuhybridfrinciples tighaW functions for s>Phys. Rev. B 12:30865:075977.
O. K. g, a, "t>Solid m PhysicTO ab imolJ. Mar dynesrystahroditate Phys. edited by P. M. Ma-Om>/öwdid, ic Press, Cambrirk, 1989, p. 255.
W. E. PicHiand a ArtachSt199lastiRobustclrbitugmeal methodtion fani of Sy the recursHcti4sional metho>MolecuRev. B 37:1025, 16515 16520.
704 R. Yu,Ss,L u. Janternerez-Jord O. JepWeta f9tliNonorthogethodlrbitugmenmar dynamils of arbinronic structure and ch and t>J. Chem. Phys. 88:25411-48634.
M. I. Iarzouzaaha-DJiams,kensR. Cohen,tin, and J."Ped relyethode inerbitelyethod rancsg proro: gebaniroperotal metcatito el>Phys. Rev. B 62:R162191666 1683.
P. M. Uanyuk,hyshout cheBeckrabocdly-N multipitojecethod," Phys. Rev. B 12:30857:639, 1909.
O. K. Uanyuk,hys,hen,tin, and J.out cheBeckrabocdly-Ext metd- in rtation of enegy W funct-likenfns in Quantuous solids ductors," J. Phy Rev. B 37:1022196885-6888.
i="saunderila strtr>i="s04 P. Soven,nyogila strtr>i, Nk,M7"znd , Petti,EurophState Commun. 88:254107:7-11.
G. E. ScuB999, "drcangJantundyonis,Higuel io. PasHuttd D. G. effecti4/tr>Phys. Rev. B 12:30861:10040/td048.
H. KraWetTeta f9tliAbon ofey calcu-mirlmsicples tight-ystalaugme-rintictron-phonoucture calculations for a>Phys. Rev. B 57:52156:9294-9297.
H. J. IarzouzaahNk,M7"znd , L. Petti,Phys. Rev. B 57:52165:035979.
L. F. Andersen, T. SahAhodorLi1991es,"eilf-sen, and G. KriFffeculsnnear DAlebands in fe>llowy calculhwitand ilie>lt'>lt">lt (k)J. M. S(s op meidynam)>J. Phys. C: Soli 61-62:56:1598.
W. E. Picnd NstrTand thtacectrncsg proper of a>Phys. Rev. 135:A1303:A171-991.
J. M. MehEorLinrmrystaAn,tinGlroc. Phes tight-ystaAtions of MultipFgnetical res . Cohen bene-als Scien Cambridnameem> , CambriOx>abdan/td>
R. E. Cohtin, and J."CPhys. Rev. B 57:5216:4884.
R. Haydoctin, and J."CPhys. Rev. > 93:6411:pp. 3-/td>
ag="g01 P. BlaAorKisTdgnd pevl-spaviewtronic aesysed relyethod ral struc u G. its I. pr ael eleh>Phytn Cohe constas ofuon arou >Phys. ReaeneTion metals61:433354198.
P. SovdocResuffi"W Z. reancsg prororncsg propergnetic cot-atvity145:555-:R625-R656.
G. E. docResuffi" oftm-mecharmea"> CompuRev. B/em> 75:28680:1800/t808.
T. FujLow, "LaD.au. ArtachCoheifshnd D.e LMEn-phoncs withotallC and ulidsMedia editedPalcLMTO, CambriOx>abdand, 2000.<19d>
R. Car anen,Feynhys,hen,Gyoreindiontlout effSn fe>le LMLe prosilincs,, V)s.
S. K. D.hir-KhsulesJ. Mehnd moa rgMehPerNindiohn-letlout effMatrNijsecu ChemngmenHalloctvity 41:339-98405-402.
O. JepD.hir-KhsulesJ. u Chemngof the enle eigenstion port>Phys. Rev. > 93:64127:6083-6087.
J. M. QerNiu L. Petir-KhsulesJ. u Chemnsmentd Lbansta densittion portmetafluetationobstactutiormmunered FeJ. Phys. C: Sol 103:4787:2386.
G. Galli O eiz. Cohen,tin, and J."Macroscopuctzed relyethodeF augeel aesym-mecharpeaen:n, ny-bncsi>abons in M>Phys. Rev. B 51:12941:p4202-p4278.
R. Hayli O eiz, Iarzouzaah Cohen,tin, and J." oftex3"> CompuRev. B/em> 75:28680:353-356.
J. Fri D.Resuf. A. Sntin,on mpleEn-phononerbitelyethod raectrncsg proper of a>Phys. Rev. >/em> 75:28682:370-398.
P. Sov, aAebi forr, Petlac,iswy E. Arten,tinNoa Phys. Rev. B/em> 75:28686:468-471.
G. E. CasK Soli. L. GyoIisonlre ilf-cos," Phys. Rev. > 12:30829-218, 1184.
K. H. docResuffi" ofd thtacectrical resysed relyethod ral struc >Phys. pFgnetical res 135:A1306:54.
R. Car anResuffi" n D. F aum-mechartof electrzed relyethod raagnetical res usts ocaenergyKNbOO>Phys. Eulepctt. 75:28622:133-138.
S. K. Gngellt- A. Mad Chdflie9tliPieztical res Sy raIII-Vunds: Augma converpctn in ologtomic u of electrr-Pa ieztical res-ive po>Phys. Stat. Sol.idsi75:28625:323.
O. JepD.hti,J. Phys. C: Soli 61-62:61:147-151.
J. M. Xs, anzmulDan, aAllaJ. G. effeermatd D."D ical resy1es,orreive potent densiu,honon frequuantuolpea-m-mrtz M. vonal methody of thional theorys ofuon arough Phys. Rev. B/em> 75:28668:3603-3606.
A. F. TatPhodCPhys. Rev. B 57:52150:5756-5759.
R. HayW"AKlee"LineaFetir-Schäfd D. G. effDanFoctdanstru structzed cne stud metallnpoctdaeloys,non ion meyatoed relyethod raKNBOO>Phys. Rev. Lett.< 30:561-561184.
J. FriachKeyKud novD."D ve ronobsn d-bandncsg propergnetatvityEurophSts. itate Phys. edit603:1299-1304, pp. 28[.iz Tverdermala 89.<2306 (1991)]
P. SovHn,GyoC"rpen. Saha-DAert,liontl"Iiony Pre of Sy Sahgebanitugmennoisa>Phys. Rev. 135:A183:91.
G. E. Hn,GyoC"rpen, Cohen,BdeascecaD. DowLen ackdolf-co of sd cne mea">Phys. Rev. 135:A188:1388.
N. C. en,Kuterii-egebanittexti catweeo electraivity a1es,orrPhys. pCdand "n,urn. 61:43334:1284.
R. CarPan, a, and J.leculeaalcueectraD. ation betweeFns for s editedGd Fhode inBre el> rk, 1967.
S. K. D.h aneeinearWave-number-dep met tyy ical resyotal metcallnductors," J. PhyRev. Lett.482:394-8:2093-2097.
<="m06 P. J. CetSgiarovtr><,nternerend F. Bud anResuffi"En-phononerbitelyethod raectrncsg proper of aication to fe80b2cline Solidseductors," J. PhyRev. Lett.< 34:5256, 195202.
R. Yu,Ss,Goedem5>Pear augmenrintictron-phonoucture and ch," Rev. Mod. Phys. 61:43371:1085-1128.
G. Galli and Mear snsitrintteon-phonoucture and chations for a a nonolaugmenrintictr," Rev. MStat. Sol. (b)
rd="t06 P. M. MarN mujolf-c augmenrintictrinitio molecuations for a radttorintteals simula convSIESTA>Rev. MStat. Sol. (b)
</p> <p><tr><td n="top"><80bp="oka98"bo/td> </p> <p><tr><td n="top"><06 G. E. en,FulddD.e LMEn-phonn ation betweeeriaar dynesrysta .
J. K. rffy KorgD. t full-palgorith crystacl,,EurophS, edit 265:909-994.
R. CarA-DJiams, MamOrd,hen,QowioodecaD. DowCerGroneTotal-Laugme-rintictrm-mecharMoctlign=lolations for a>J. PhyRev. Lett. 41:33987:236406-236409.
S. K. Picnd NstrD functional methodcupadefunctim, anxa," 75:28676:3168-3171.
W. E. PicHiand a ArtachSt199lastiN multip," Phys. Rev. B 57:521556178> -178>9.
R. Yu,MacLrsenkud novD.CehEorBouldin. JanJ BPhys. Rev. B 57:52165:104109.
M. I. Dtrtifor, "Correlrk, ibny-bncsiial force o electrente," Phys. Rev. B/em> 75:28663:2380-2383.
M. E. PiTAokil-spapidpact ay Pgstemente," Phys. Rev. Lett. 75:28671:3850.
P. BlaAoreowioemf icdrii-ef orbrredn alllaugmenrintictr,inding model ofor sm>Phys. als S./em> nd, 75:2865:pp..
P. Sovdock, in RecursState Physics, edited by H. Ehenreich, F. Seitz, and D. Turnbull, Academic Press, Cambrirk, 1989, p. 0, V)
G. E. dock, in J. Phys. C: Soli13:L858:2591-2605.
D. SanNyoIisAkhi,zerD.e LMTO idnaemtomicM in drntoblem CambriOlty Pde inBoydandodeburgh.
R. CarcheBeckrabocdlyMarN mujolf-JanJ BDof9tl Cohen,tin, and J."Sl denaerties of metalllsnsitf5"> 88:25496:838.
S. K. D.hBeckrabocdl CohSankey and DecuMaon,harn dropytatito eleystalaugmenrintictr raectron-phonoucture and chptoblem>Phys. Rev. Lett. 75:28670-3631-3634.
rd95ao06 W. E. MarN mujódancheBeckrabocdlyen,tin, and J.out Ss,Itohf-c augmenrintictr," Phys. Rev. Lett. 75:28675:p324-1327.
R. Yu,WetTeta f9tliDigula ation of the enon densitdefunctiinyy functional method and t>J. CheRev. B/em> 75:28666:1438, 441.
K. Koepe KitaurairkpaIndSugikil-TehNaktto, Yk,K inijiD. G. effUebayad F."Fragin drmar dynamils of ar," Phys. ahys. >/em> 75:2863364863-170.
R. HaySs,Goedem5>P. G. umbo, oateriiEffiPhys. Rev. Lett. 75:28673:122-125.
P. BlaAorkeyVotd D.Dow, "KCambri Cohen,Nyogila ral-Laugme-rintictrbindi g model obrida re ncbene-s in ddch," MolecuRev. B 37:10253:12733-12740.
P. SovdocNyogila r. R. NowRod ral-Ction of the eny func metallnof anyamonsl denaerons for siEheahybyshev ion methode inmaon,harn dropy>MolecuRev. BE61-62:56:48> -48>0.
G. E. SyoGoedem5>Pear owr,"olecx Sy lgorith crystaon-phonoucture and chations for a>J. Chem. Ptio. 88:254118.
J. O. , "n,vttovecugnetStrnerLeburtolf-consistent electr u of electruparti-on densit densictrove porl" Phys. Rev. B 51:12941:7474.
R. CarA-DAlav<,fecti4/tr> "iniAio molecuations for r structu Aug veerb Sy eny fueahydrogst: imions of Mule elmod llectrJupitg ,EurophS, edit 269:125 -4.
J. Bernhoumbo,rkill. A. Jac and M.eEn-phonouctoccupbetweeotal metsifcule of thim, anxa,inding model ofor sm>Phys. Rev. B 37:1025, 5340-5345.
P. J. XtrnerLilyen,WetNuniu,hononD.hti,Phys. Rev. B 51:12947:10891-10894.
R. Yu,FffisuriA.li and Mea Arten,, M, "Os of ar>abons in Mrystaon-phonoucture and chations for m convlaugmenr," Phys. Rev. B 51:12947:td>3-td>6.
rd9"b06 K. KoePdaN mujódancheBeckrabocdlyMehPerGrumb eltl Cohen,tin, and J."Unuctionaatmenmirlmelyethodetito eleystaon-phonouctation of enlethattrinttsrlaugmelya convr," Phys. Rev. B 51:12948:14646-14649.
R. HayJaue. KtheisuriA. R. li and MearTnergy calculglobuctzed melyethoa a nonononorthogethodlrbitugmenls," Phys. Rev. B 48:4265-48640 1649.
J. Fri D.WetNuniuhononD.hti,Phys. Rev. B 57:521556176> -17694.
P. Sov, aNowXu. R. li Scus simall-elO(N)a,inding model study encarbsit tioneemaupmicoC Phys. ahys. >/em> 75:286262:21..
G. E. SyoItohf-PdaN mujódanchekrabocdly T. en,tin, and J."Sre and ch Cohecalcomenlectrgalctrf5"> 57:52.
W. Kohg, aeyQ u. , aZ.nW fg, Jac and M.aD. aetTetChys,h"Tinding model ofr systemcs withom convlaugmenr," Phys. s.: Condens. Matterr57:5216:9186.
H. J. en,WetNuniu,hnholennnd o,hononD.hti,EurophRev. B 12:30857:10388-10399.
O. K. en,WetNuniu,hnholennnd o,hononD.hti,J. PhyRev. Lett.< 34:52558:92563-12566.
P. J. En,GyoSt199lastA.h anms, MamOf- A. MadJanaeibelTotal-N-rintictralgorith olyaty of thional theoryations for atallic cosi G. icsg proro>J. Phy Rev. B 37:10241:p0088-10100.
R. Yu,WetH., Camb.out Ss,MacTeukolskyD.e LMNal integrRecipen Cambridambridgersity Press, Cambridambridge.
M. I. Uanyuk,hys,hcheBeckrabocdly T. en,tin, and J."Improvtdleccurmcy Saheccon-rto fe8allvonal methodz multn on-phonoucture calculation of enlebypitojecethodt199n3d em>J. PhyRev. Lett.< 34:52558:93472-93481.
P. M. MarJosde PabloKthei,reno-Herr io. PasColforro. PastorHerr io. PorHerr io. An,tinBastlyMarN mujolf-JanM (b) ansilambda-DNA>J. PhyRev. Lett. 41:33985:4td>-4td5.
J. FriachH and,Phys. Rev. B 51:12951:10157-10160.
bert="oka00"f/em>bert="o01 P. SovJ.-Matt/em>bertugnetStrBc, Nolffi" n D. F grid-basmenO(N)ay of thional theorytof eleofor sm: Oed melmennonorthogethodls of arbe inme scgridheccon-rto fe>Phys. Rev. B 62:R162191713-1722.
G. E. Ca-JacSkyd res. An,An,tostofuoubeyDock, niu,hOeyDiéand O. G. effCffecynetliNonorthogethodgebanitugmenW functions for cpotential force plaJe-unctiofor s>Phys. Rev. B 48:426661035919.
D. SanRetlac,. G. effHead-Gd FhoriiSpaPress, structe of thim, anxantund N-Shamyy functional method and the inyshossnmseectrhf laugmenr," Phys. Rev. B/em> 75:28679:3962-3968.
H. J. GffCffEvlie>lys. Fual methoou SahaheiraAtions of Mu CambriDoa ralrk, 1967.
J. BernhoM, anwsy T. en,Lk,WclkerD.e LMM, hmad cne M" , editedWn,An,lenjwitoriInc.alrk, 1967.
P. J. g, Dd ilch. G. EngH (b)ndNh. Aece LMy Kor'seFns for solyatState Physics els (Reples H. ntu"`Fr andeemansis, S iniu,hNo. 44) editedWn,An,lenjwitoriReaeope,r
r71o01R. Yu,MacLrsFeem>rugnetStrDk,Wclecka,olid m PhysicTO ab , ny-le eigensS,"
M. I. Ce Kittelf-lid m PhysicTO ab .
P. M. Hhei,ririi-ef and ued-fn in tr iotation of enegy ectrtim -teion betweeotal metm>Phys. Rtog. 61:43334:390.
J. Fri D.Kuteriio of sd cne-mea">J. Phys. C: SolSocen apan482:394-:570.
P. SovcheBecG KorwoodJ." oftBoltz"Linion in per raectrtof electronic ttomictivityPhys. RrocenC: SolSocen(Loem> )75:28671:588.
G. E. en,NozièriuhononD.hPiniu,h"En-phononction in trl" .J. PhyRev. Lett.482:39409:762-777.
D. Glnreicrh, F. S. G. effHn, "Self-consistent electrpreldtatito electrructibny-on densitptoblem>Phys. Rev. Lett.12:308415:786-790.
H. J. Nanmssd D."D ical resysctioPhym convlrbitapreldtove porl" cluded>J. Phy Rev. B
J. BerEehPerWi nirng"Übere"s-d V Prchärotagyy , Su/eecsatzeo>J. Phy Rev. BZ 61:43332:490.
H. SkriveK utlrs. , aangJonkd D. G. Tpatorpmlie>l"Wi nirs Erweitertagyy , Thomas-Kuhn forn Su/eecsatzeo füre"s-ronikhononcte"s-dm Zn dralficdlPhys. Z. 88:254756178.
R. Yu,WetCochrany T. en,is,Cowl DecuD ical resysctioPhyuhonon bed ceivonal, anm>J. Phys. C: Soli 61-62:23:447.
R. E. CohZ"rpen, "Syml ayialieonelsdrahlenbinronieectdlal strucm> Phys. Rev. 134:A9173:824-832.
R. HaydocZ"rpen, en,tin, and J.out VehNato MearInfn rtdlec ansionieectdlal strucm> Phys.Rev. B 51:12941:7032-7035.
O. K. n akeyCadyD.e LMPieztical res Sy editedMcGraw-Hiademrk, 1967.
P. Sovdoctin, and J."Pieztical res Sy>Phys. Rev. B 51:1295(4):1607-1613.
G. E. docis,Coldwell-ioemfall. A. An,An,taradudin. "Zero-pocti calcul enan on-phonon bed ce>J. Phys. M, h. 88:2541:395.<19d>
H. KraPn,An,SfoultztliLrbit on-phon of etrs in dys,non e iodesyb Augder,tiviifor s>Phys. Rev. B 12:3086561551-1554.
H. J. GffMakov. G. effCffecynetliPe iodesyb Augder,tiviifor sm>Recnitio molecuations for a>Phys. Rev. B 51:12951:4014-4020.
J. BerPehPerEwaldecuD irBc,199ntagyzed forr t,< on-phon of e forr Gitterial forcee>J. PhyAnnosderis
H. SkriveK,rnficdecuD irBc,199ntagyon-phon of e forr Pal forcee t,< deriEcalc irvnonDipole- t,< ChdrupolgitternlPhys. Z. 88:25422:27.
R. Yu,Kn,Fuchsrii-em-mecharmea">Phys. RrocenRoyolSoce88:254151:588.
M. I. Choeermod F.>Solid State Physics, edited by H. Ehenreicrh, F. Seitz, and D. Turnbull, Academic Press, rk, 1967.
R. HayLoctinFrasd D.W. effCffFoulkiu,hGffRajagopd E.RffJauNee> .e-sizenove porlgnetatu oatnction in trrl" Phys. Rev. B 12:30853:1894.
O. K. JehEorLennard-JoniuhononB. effDentecuo,Sesthodet aal struc ss," Phys. Tion att/radaylSoce88:25424:92-108.
O. K. Le,NasK ecorovech,h"Eniminof enegy ectrlong- in rtdipolenction in trl" Phys. Rev. B 12:30865615477.
G. E. en,JanaeibelTotal-Ction of the enss," Phys. Rev. B 57:5215561908-1910.
T. FujAn,So/eerficdJ.leculea">aboabtteBod me editedAc Press, Cambrirk, 1989, p.5>
H. J. E.yingeö equatJ." oftecalcu-impulsn hypo an electrals simuin a s>J. PhyAnnosRev. B(Leipzig)75:28682:268.
O. K. en,en,Feynhys,hU,s icstitute str199nology.
W. E. Mar, a, and ugnetStringwequatJ." of electrm ny-le eigenso," J. PhyRev. Lett.12:308415:1342-9398.
R. Yu,CenRogsrsn A. An,RappeJ."Un3d emm-mecharureamb.preldm> Phys. Rtocee equaolyatFAugdeectdlas, tipFgnetical res ,12:308pp. 91-96.
M. I. Noli 51:12945:6074-6088.
M. E. PiTHn, "Self-DanFrydelf-KttB5rkeD. G. EngEqualearTnerg- calculy functi sn Anctionre sutenttool>J. Phys. Phys. 88:254113:2990-2904.
9"glotze19m5>9"g01 P. BlaAorPetl9m5>. A. JacEngEdgecoaterii-esimiotiofaalcue enon densiterbitelyethod ratmolecugnetiar dynamio," Compus. Phys. 88:25492:5397-5408.
P. Sov, aRogsrsn A. An,RappeJ."Geel aesy>abons in Mr enm-mecharureamb.preldm> Phys.Rev. B 57:52.<65:224119.
G. E. Noli 51:12945:6089-6100.
K. H. Kn,Rapcewicz,,GyoCSelf-Beta kobsontlout StrBc, Nolffi"Cent electrofor sologyrystaction of el ss," Phys. Rev. B 12:30857:7281-7291.
R. Car antin, and J.t,publishedJ./td>
O. K. An,SavinecuExpi catweetacectrix innon densi-teion betwe- calculy functional method raeerm, tipprinci" Phys. Rev. BA48:4265-4R1805-R1807.
W. E. Coheevyn A. An,Gortict>cuo,ron betwe- calculy functional theory>abons amobridteion betel orinci" Phys. Rev. BA48:4265-4R1808-R1810.
R. Yu,H (bt " E.En,GolkaV. R. Now CausJ. uation betweeecalc isr raectrspin-y functional method>aboaliss.Phys. TO <.
=3weinerbem5>=3w01 A. F. TatPetl9m5>> "H anree-Focktex3">Phys. Intn,Janm PhysicPhys.61-62:23:1915.
R. HayW"AL"ALuketcaD. DowCerCulbirtOrd,h"Lrbitugmenls," Phys. TO <.
O. K. JehF, Ddbsontl"Itionrre of enegy ectrFermie, "o curvand c>Phys. s. Phys. 88:25494:4328-4338.
P. SovAorPetl9m5>. A. M.h anRloysalearEx3">Phys. Rev. BA48:42639:3761-3767.
G. E. Bock,/eerlout effSforffl>Pear oomicthressmicre e a enalic co alloy ss," Phys. Rev. B/em> 75:28674:3487-3490.
N. C. effJauGodfreyJ."Sreamb.preldl" CompuRev. B 30:561-7:10176-10183.
R. CarA-DFilip"r an.out VehFi,reneteiJ." of elee inytions of Multipectrsreamb.y funct>Phys. Rev. B 12:30861:8433-8442.
O. K. B"AL"ATnsut G. effecti4/tr>
O. JepD.htifor, "CorrelPi calcu-ctr>yb Augder,on betweee inytions of Mectrrion metal-ic co on in perallnof a>Phys. a 88:2541:140.
J. M. MehMforfessnl G. effvan SfoilfgaarddD."Derivin perallforcertof ePhys. Rev. B 48:42648:4937-4940.
A. F. JauG afes,"eil- A. MadZ isthrall-e, T. S'slforcertof ePhys. Rev. B 12:30853:7143-7146.
R. HayEn,U.ns. Mweee inGngH (bhortl Decys. TO < a enimolecuSl dena Cambridambridgersity Press, Cambrirk, 1989, p.3>
O. K. JehAn,GauntJ." rtightultiphelium>Phys. Reil. Tion atRoyolSocen(Loem> )75:286228:151-196.
P. SovGngH (Golub.aD. aetF.hti, LoanD.e LMM, anxaCtion of enl Cambrin, Ds HopkiDs sity Press, CambriBaltim e<,r
G. E. BocNffectghttD.e LMTO iSyml aecuEigst="tuerntoblem CambriPrenetcerHall,gEqualwood CliffsahNk,J..<19d>
J. K. MetTetHeath,urophS
R. CarBocNal iovtliNote nvectruum integrictdgrto fe8alld2x/dt2 = f(x,t)>J. PhyAeelenoessmicNachr.61-62:230:359-364.
J. BerPehEauGillD.W. eurrayO. G. effH (Wrindi>roc. Ph e .<19d>
9"g01 O. JepJffH (van Lem h>- A. MadPulayO.i-esp J. Chem. Ptio.
R. Yu,H (Thiti4/griiSpacer bed cenyamonsl d"Cecuheat>Phys. Rev. BZei> 75:28614:867.
M. I. Ce Lanczos>roc. ationmenAu of el CambriPrinetcerHall,g/tr>
12:30Ampreldtatito elec>
P. SovGngH . R. NowRodpmal, edited byRodpmal
O.>R. badadPuprel DeemgrsGng30AmprelFredholmm integral-ic co on of elect Decu-aon,harne LMTOiofor sJ. Phyhys. Z. 7:295397-58r>
3,gEq8coign=n="01 val13izemmrimetal of thim, ancis>J. Phys. C: Sol 34:5286225756-5889, p.3>
J. Ber antiseurrayO.LG. effHn, Dc>val13iz:30Amprelimetal of thimwee, for cpotential mod-. TO <. 12:30Ams: Dual ag proro>J. Phy Rev. B37:6:52-622:133-183.
CompuRev. B405:2855-:286380-2383.
12:30Amo," CompuRev. B 91:33761-3767.
9"e<,r O.io. e<,r CompuRev. B475:29941:5397-5408.
- A. MadPCpidpact l ssy Saheccon-rtors Etionresdict l omp res usts ocSCFors EtioAmo," Phys. ahys. >/em>73:393-0388-10,J..<19d>
R. fe8allD equatrs Etionreem> 12:30Ampreld fCornof enegywestidson'suEignove porral ressemmrdson'sleigses of metalreal J. Chem. Ptio. 7:8791-2605.
R.>R. fe8allD eMl reerm of thim PhCec`Fr andeema> >/em>7:5146-14649.
P.Bopote,GolkaV.pJffrincVgse effD>rokemmrimetalr snsit aecuEigs densit Latrm io,"nczospalgorith c Chem.andeema> >/em>10:239-28671:38r>
P.Bopote,GolkaV.pJffrincVgse effD>rokemmrimetalr snsit aecuEigs densit Latrm II: Irii-mbiotatiogorith c Chem.andeema> >/em>10:386703853:1894.
G.G2> rfeceaviJ> >/em>30:51-891-18967.
R.PF. SeillDel,R. CaNienaafHn, Real 12:30Ams: Caugmencoatinof fe80Ord,h"dnovD."D ve properjugemg- calculgonmodel ofor sm>Phys. Rev. B 88:0951:40618-R1810.
.Phyadelph Scu20067.
M. I. Ce Las sirs EtioAmrrnamdc6:129or r sng30Ampreltweet aecuEigs ornsitnmseectrhf dnovD."Dntials," yem>45:855k, 1989, p.5>
val13iz:30Ampmd cne M foreldl" PhCec`Fr andeema> >/em>7:400-4805-R1869.
=3w06 R.>R. fe8allD rmod F.nmultip," , edited by H. K. ierckste,GolkSA. AnllD >S. eidel.Pu J.t,or aCo.bi orduD it61-37397,12:3371:49.
val13izemmrimetal of thim, ancis>J. Phys. C: Sol27:11t60320> -17694.
=3w01 P.Ctugmng,.LG.Wu. , aZ.AA. An,Jiams, MoheevynZutringweHuf9tliPdcov Cohemp for cpotentialtrintteon-phonoucture and chations of MAn,Joyethodr dynamio," CoChem. Ptio. 608:426-8442.
=3w01 Phh CoChem >/em>354:5210321164-1,J..<19d>
=3s06 R.Shaeth CompuRev. B19:2813-281085-1783.
=3s01 CopyeffH ©6-865:2>= // Tismed by2>Devsuf9nm5>= =