| 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. Go |