Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

American Physical Society (APS) - Tập 13 Số 10 - Trang 4274-4298
O. Gunnarsson1, Bengt I. Lundqvist2,3
1Institute of Theoretical Physics, Chalmers University of Technology, S-402 20 Göteborg, Sweden
2Institute of Physics, University of Åarhus, DK-8000 Åarhus C, Denmark†
3Laboratory of Atomic and Solid-State Physics and Materials Science Center, Cornell University, Ithaca, New York 14850,

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W. Kohn, 1965, Phys. Rev., 140, A1133, 10.1103/PhysRev.140.A1133

B. I. Lundqvist, 1972, Computational Solid State Physics

O. Gunnarsson, 1972, Solid State Commun., 11, 149, 10.1016/0038-1098(72)91150-7

V. Fock, 1930, Z. Phys., 61, 126, 10.1007/BF01340294

V. Fock, 1930, Z. Phys., 62, 795, 10.1007/BF01330439

E. A. Hylleraas, 1928, Z. Phys., 48, 469, 10.1007/BF01340013

E. A. Hylleraas, 1929, Z. Phys., 54, 347, 10.1007/BF01375457

J. C. Slater, 1930, Phys. Rev., 35, 509, 10.1103/PhysRev.35.509

E. P. Wigner, 1934, Phys. Rev., 46, 1002, 10.1103/PhysRev.46.1002

E. P. Wigner, 1938, Trans. Faraday Soc., 34, 678, 10.1039/tf9383400678

P. O. Löwdin, 1959, Adv. Chem. Phys., 2, 207

O. Sinanoğlu, 1970, Three Approaches to Electron Correlation in Atoms

A. A. Abrikosov, 1963, Methods of Quantum Field Theory in Statistical Physics

H. F. Schaefer, 1972, The Electronic Structure of Atoms and Molecules

E. C. Stoner, 1946, Rep. Prog. Phys., 11, 43

E. P. Wohlfarth, 1968, J. Inst. Math. Appl., 4, 359, 10.1093/imamat/4.4.359

F. Hund, 1927, Z. Phys., 40, 742, 10.1007/BF01400234

F. Hund, 1927, Z. Phys., 42, 93, 10.1007/BF01397124

R. S. Mulliken, 1928, Phys. Rev., 32, 186, 10.1103/PhysRev.32.186

R. S. Mulliken, 1928, Phys. Rev., 32, 761, 10.1103/PhysRev.32.761

R. S. Mulliken, 1929, Phys. Rev., 33, 730, 10.1103/PhysRev.33.730

R. Hoffman, 1970, The Conservation of Orbital Symmetry

C. Herring, 1966, Magnetism

W. Heitler, 1927, Z. Phys., 44, 455, 10.1007/BF01397394

F. Hund, 1925, Z. Phys., 33, 345, 10.1007/BF01328319

J. C. Stoddart, 1971, Ann. Phys. (N. Y.), 64, 174, 10.1016/0003-4916(71)90283-1

U. von Barth, 1972, J. Phys. C, 5, 1629, 10.1088/0022-3719/5/13/012

A. K. Rajagopal, 1973, Phys. Rev. B, 7, 1912, 10.1103/PhysRevB.7.1912

P. Hohenberg, 1964, Phys. Rev., 136, B864, 10.1103/PhysRev.136.B864

T. Schneider, 1972, Phys. Rev. A, 5, 1528, 10.1103/PhysRevA.5.1528

D. J. W. Geldart, 1972, Solid State Commun., 10, 279, 10.1016/0038-1098(72)90008-7

L. Hedin, 1971, J. Phys. C, 4, 2064, 10.1088/0022-3719/4/14/022

B. I. Lundqvist, 1969, Phys. Kondens. Mater., 9, 231

J. C. Slater, 1951, Phys. Rev., 81, 385, 10.1103/PhysRev.81.385

P. A. M. Dirac, 1930, Proc. Camb. Philos. Soc., 26, 376, 10.1017/S0305004100016108

R. Gáspár, 1954, Acta Phys. Hung., 3, 263, 10.1007/BF03156228

J. C. Slater, 1974, Quantum Theory of Molecules and Solids

L. Hedin, 1965, Phys. Rev., 139, A796, 10.1103/PhysRev.139.A796

A. W. Overhauser, 1971, Phys. Rev. B, 4, 3318, 10.1103/PhysRevB.4.3318

O. Gunnarsson, Int. J. Quantum Chem.

O. Gunnarsson, 1975, Int. J. Quantum Chem., 95, 83

O. Gunnarsson, 1975, Phys. Scr., 11, 97, 10.1088/0031-8949/11/2/004

O. Gunnarsson, J. Phys. F

N. D. Mermin, 1965, Phys. Rev., 137, A1441, 10.1103/PhysRev.137.A1441

N. D. Lang, 1971, Phys. Rev. B, 3, 1215, 10.1103/PhysRevB.3.1215

A. Arrott, 1966, Magnetism

L. I. Schiff, 1955, Quantum Mechanics

L. J. Sham, 1966, Phys. Rev., 145, 561, 10.1103/PhysRev.145.561

L. Hedin, 1969, Solid State Physics

M. Rasolt, 1974, Phys. Rev. Lett., 32, 297, 10.1103/PhysRevLett.32.297

M. Rasolt, 1974, Phys. Rev. B, 10, 4195, 10.1103/PhysRevB.10.4195

J. C. Slater, 1960, Quantum Theory of Atomic Structure

D. Pines, 1966, The Theory of Quantum Liquids I

J. Harris, 1974, J. Phys. F, 4, 1170, 10.1088/0305-4608/4/8/013

O. Gunnarsson, 1974, Phys. Rev. B, 10, 1319, 10.1103/PhysRevB.10.1319

J. M. Luttinger, 1960, Phys. Rev., 119, 1153, 10.1103/PhysRev.119.1153

M. Gell-Mann, 1957, Phys. Rev., 106, 369, 10.1103/PhysRev.106.369

D. F. Du Bois, 1959, Ann. Phys. (N. Y.), 8, 24, 10.1016/0003-4916(59)90062-4

P. Vashishta, 1972, Phys. Rev. B, 6, 875, 10.1103/PhysRevB.6.875

P. Vashishta, 1972, Phys. Rev. B, 6, 4883, 10.1103/PhysRevB.6.4883

K. S. Singwi, 1970, Phys. Rev. B, 1, 1044, 10.1103/PhysRevB.1.1044

F. Bloch, 1929, Z. Phys., 57, 545, 10.1007/BF01340281

A. K. Rajagopal, 1967, Nuovo Cimento Suppl., 58, 807

A. K. Rajagopal, 1967, Phys. Rev., 158, 353, 10.1103/PhysRev.158.353

L. Hedin, 1965, Phys. Rev., 139, A796, 10.1103/PhysRev.139.A796

K. J. Duff, 1972, Phys. Rev. B, 5, 2799, 10.1103/PhysRevB.5.2799

V. M. Galitskii, 1958, Zh. Eksp. Teor. Fiz., 34, 139

B. I. Lundqvist, 1967, Phys. Kondens. Mater., 6, 193

B. I. Lundqvist, 1967, Phys. Kondens. Mater., 6, 206

B. I. Lundqvist, 1968, Phys. Kondens. Mater., 7, 117

A. W. Overhauser, 1971, Phys. Rev. B, 3, 1888, 10.1103/PhysRevB.3.1888

P. N. Argyres, 1967, Phys. Rev., 154, 410, 10.1103/PhysRev.154.410

W. J. Carr, 1964, Phys. Rev., 133, A

K. A. Brueckner, 1958, Phys. Rev., 112, 328, 10.1103/PhysRev.112.328

T. Schneider, 1971, Physica (Utr.), 52, 481, 10.1016/0031-8914(71)90178-9

D. J. Kim, 1972, Phys. Rev. Lett., 28, 310, 10.1103/PhysRevLett.28.310

D. J. Kim, 1973, Phys. Rev. B, 7, 205, 10.1103/PhysRevB.7.205

R. Dupree, 1971, Solid State Commun., 9, 145, 10.1016/0038-1098(71)90275-4

M. M. Pant, 1972, Solid State Commun., 10, 1157, 10.1016/0038-1098(72)90934-9

B. I. Lundqvist, 1969, Phys. Status Solidi, 32, 273, 10.1002/pssb.19690320130

J. F. Janak, 1975, Phys. Rev. B, 11, 1522, 10.1103/PhysRevB.11.1522

C. J. Roothaan, 1960, Rev. Mod. Phys., 32, 179, 10.1103/RevModPhys.32.179

B. Y. Tong, 1966, Phys. Rev., 144, 1, 10.1103/PhysRev.144.1

B. Y. Tong, 1971, Phys. Rev. A, 4, 1375, 10.1103/PhysRevA.4.1375

C. L. Pekeris, 1958, Phys. Rev., 112, 1649, 10.1103/PhysRev.112.1649

C. L. Pekeris, 1959, Phys. Rev., 115, 1216, 10.1103/PhysRev.115.1216

E. Clementi, 1962, Phys. Rev., 127, 1618, 10.1103/PhysRev.127.1618

E. Clementi, 1963, J. Chem. Phys., 38, 996, 10.1063/1.1733797

E. Clementi, 1963, J. Chem. Phys., 38, 1001, 10.1063/1.1733745

E. Clementi, 1964, J. Chem. Phys., 41, 295, 10.1063/1.1725867

E. Clementi, 1964, J. Chem. Phys., 41, 303, 10.1063/1.1725868

E. Clementi, 1965, IBM J. Res. Dev., 9, 2, 10.1147/rd.91.0002

R. L. Kelly, 1971, Atomic Data, 3, 177, 10.1016/S0092-640X(71)80006-2

W. Kohn, 1968, Energy in Metals and Alloys

C. A. Coulson, 1961, Proc. Phys. Soc. Lond., 78, 831, 10.1088/0370-1328/78/5/328

B. Goodman, 1973, Phys. Rev. B, 8, 200, 10.1103/PhysRevB.8.200

G. Pizzimenti, 1971, Nuovo Cimento Lett., 2, 81, 10.1007/BF02770090

K. E. Banyard, 1973, J. Chem. Phys., 58, 1132, 10.1063/1.1679295

W. Heitler, 1927, Z. Phys., 44, 455, 10.1007/BF01397394

J. C. Slater, 1963, Quantum Theory of Molecules and Solids

R. S. Mulliken, 1932, Rev. Mod. Phys., 4, 1, 10.1103/RevModPhys.4.1

W. A. Goddard, 1971, J. Am. Chem. Soc., 93, 6750, 10.1021/ja00754a006

J. C. Slater, 1951, Phys. Rev., 82, 538, 10.1103/PhysRev.82.538

C. A. Coulson, 1949, Philos. Mag., 40, 386, 10.1080/14786444908521726

N. F. Mott, 1949, Proc. Phys. Soc. Lond., 62, 416, 10.1088/0370-1298/62/7/303

H. Fukutome, 1972, Prog. Theor. Phys., 47, 1156, 10.1143/PTP.47.1156

M. Born, 1927, Ann. Phys. (Leipz.), 87, 457, 10.1002/andp.19273892002

R. E. Dickerson, 1969, Molecular Thermodynamics

O. K. Andersen, 1973, Mol. Phys., 26, 905, 10.1080/00268977300102171

E. J. Baerends, 1973, Chem. Phys., 2, 41, 10.1016/0301-0104(73)80059-X

E. J. Baerends, 1973, Chem. Phys., 2, 52, 10.1016/0301-0104(73)80060-6

W. Kolos, 1960, Rev. Mod. Phys., 32, 219, 10.1103/RevModPhys.32.219

W. Kolos, 1965, J. Chem. Phys., 43, 2429, 10.1063/1.1697142

N. Rosen, 1931, Physics (N. Y.), 38, 2099

S. Husinaga, 1958, Prog. Theor. Phys., 19, 125, 10.1143/PTP.19.125

S. Husinaga, 1958, Prog. Theor. Phys., 20, 15, 10.1143/PTP.20.15

V. Heine, 1970, Solid State Phys., 24, 1, 10.1016/S0081-1947(08)60069-7

V. Heine, 1970, Solid State Phys., 24, 249, 10.1016/S0081-1947(08)60071-5

B. Y. Tong, 1972, Phys. Rev. B, 6, 1189, 10.1103/PhysRevB.6.1189

J. F. Janak, Phys. Rev. B

J. W. Ekin, 1971, Phys. Rev. B, 4, 4215, 10.1103/PhysRevB.4.4215

Z. D. Popovic, 1974, Phys. Rev. Lett., 33, 1164, 10.1103/PhysRevLett.33.1164

A. H. MacDonald, 1976, Solid State Commun., 18, 85, 10.1016/0038-1098(76)91407-1

N. D. Lang, 1973, Solid State Phys., 28, 225, 10.1016/S0081-1947(08)60204-0

J. F. Janak, 1972, Phys. Rev. B, 6, 4367, 10.1103/PhysRevB.6.4367

E. P. Wohlfarth, 1953, Rev. Mod. Phys., 25, 211, 10.1103/RevModPhys.25.211

E. I. Zornberg, 1970, Phys. Rev. B, 1, 244, 10.1103/PhysRevB.1.244

S. Wakoh, 1966, J. Phys. Soc. Jpn., 21, 1712, 10.1143/JPSJ.21.1712

S. Asano, 1967, J. Phys. Soc. Jpn., 23, 714, 10.1143/JPSJ.23.714

S. Asano, 1971, J. Phys. Soc. Jpn., 30, 667, 10.1143/JPSJ.30.667

S. Asano, 1971, J. Phys. Soc. Jpn., 31, 1000, 10.1143/JPSJ.31.1000

S. J. Cho, 1970, Phys. Rev. B, 1, 4589, 10.1103/PhysRevB.1.4589

F. Freiser, 1968, Helv. Phys. Acta, 41, 832

J. Feinleib, 1969, Phys. Rev. Lett., 22, 1385, 10.1103/PhysRevLett.22.1385

F. Holtzberg, 1964, Phys. Rev. Lett., 13, 18, 10.1103/PhysRevLett.13.18

P. Leroux-Hugon, 1972, Phys. Rev. Lett., 29, 939, 10.1103/PhysRevLett.29.939