Self-interaction correction to density-functional approximations for many-electron systems

American Physical Society (APS) - Tập 23 Số 10 - Trang 5048-5079
John P. Perdew1, Alex Zunger2,3
1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118
2Department of Physics, University of Colorado, Boulder, Colorado 80302
3Solar Energy Research Institute, Golden, Colorado 80401

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E. Fermi, 1934, Accad. Ital. Rome, 6, 119

J. C. Slater, 1971, Int. J. Quantum Chem., 4, 3

N. W. Ashcroft, 1976, Solid State Physics

A. B. Kunz, 1975, Phys. Rev. B, 12, 5890, 10.1103/PhysRevB.12.5890

J. C. Slater, 1974, The Self-Consistent Field for Molecules and Solids

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

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

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

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

O. Gunnarsson, 1977, J. Chem. Phys., 67, 3970, 10.1063/1.435414

B. I. Dunlap, 1979, J. Chem. Phys., 71, 4993, 10.1063/1.438313

V. L. Moruzzi, 1978, Calculated Electronic Properties of Metals

O. Gunnarsson, 1976, J. Phys. F, 6, 587, 10.1088/0305-4608/6/4/018

J. Callaway, 1977, Transition Metals

S. H. Vosko, 1975, Phys. Rev. Lett., 35, 1725, 10.1103/PhysRevLett.35.1725

A. Zunger, 1977, Phys. Rev. B, 15, 47

A. Zunger, 1977, Phys. Rev. B, 15, 5049, 10.1103/PhysRevB.15.5049

A. Zunger, 1978, Phys. Rev. B, 17, 2030, 10.1103/PhysRevB.17.2030

A. Zunger, 1977, Int. J. Quantum Chem., S11, 539

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

R. Monnier, 1978, Phys. Rev. B, 17, 2595, 10.1103/PhysRevB.17.2595

R. Monnier, 1978, Phys. Rev. B, 18, 656, 10.1103/PhysRevB.18.656

J. P. Perdew, 1980, J. Phys. F, 10, L287, 10.1088/0305-4608/10/11/001

J. A. Appelbaum, 1976, Rev. Mod. Phys., 48, 3, 10.1103/RevModPhys.48.479

G. P. Kerker, 1978, Phys. Rev. Lett., 40, 1593, 10.1103/PhysRevLett.40.1593

A. Zunger, 1980, Phys. Rev. B, 22, 959, 10.1103/PhysRevB.22.959

D. C. Langreth, 1975, Solid State Commun., 17, 1425, 10.1016/0038-1098(75)90618-3

D. C. Langreth, 1977, Phys. Rev. B, 15, 2884, 10.1103/PhysRevB.15.2884

D. C. Langreth, 1979, Solid State Commun., 31, 567, 10.1016/0038-1098(79)90254-0

D. C. Langreth, 1980, Phys. Rev. B, 21, 5469, 10.1103/PhysRevB.21.5469

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

D. J. W. Geldart, 1976, Phys. Rev. B, 13, 1477, 10.1103/PhysRevB.13.1477

K. Schwarz, 1978, Chem. Phys. Lett., 57, 605, 10.1016/0009-2614(78)85330-5

H. B. Shore, 1977, Phys. Rev. B, 15, 2858, 10.1103/PhysRevB.15.2858

U. Rössler, 1976, Rare Gas Solids

K. Hamrin, 1970, Phys. Scr., 1, 277, 10.1088/0031-8949/1/5-6/018

S. B. Trickey, 1977, Int. J. Quantum Chem., S11, 529

M. Boring, 1974, Int. J. Quantum Chem., S8, 451

A. Zunger, 1977, Phys. Rev. B, 16, 2901, 10.1103/PhysRevB.16.2901

A. Zunger, 1976, Phys. Lett., 57A, 453

D. E. Eastman, 1980, Phys. Rev. Lett., 44, 95, 10.1103/PhysRevLett.44.95

J. Harris, 1978, J. Chem. Phys., 68, 3316, 10.1063/1.436142

A. Zunger, 1980, Solid State Commun., 34, 933, 10.1016/0038-1098(80)91101-1

M. Levy, 1979, Proc. Natl. Acad. Sci. USA, 76, 6062, 10.1073/pnas.76.12.6062

M. Levy, 1979, Bull. Am. Phys. Soc., 24

J. F. Janak, 1978, Phys. Rev. B, 18, 7165, 10.1103/PhysRevB.18.7165

R. G. Parr, 1978, J. Chem. Phys., 68, 3801, 10.1063/1.436185

L. J. Bartolotti, 1980, J. Am. Chem. Soc., 102, 2945, 10.1021/ja00529a013

O. Gunnarsson, 1976, Phys. Rev. B, 13, 4274, 10.1103/PhysRevB.13.4274

D. M. Ceperley, 1978, Phys. Rev. B, 18, 3126, 10.1103/PhysRevB.18.3126

D. M. Ceperley, 1980, Phys. Rev. Lett., 45, 566, 10.1103/PhysRevLett.45.566

R. S. Gadre, 1980, J. Chem. Phys., 72, 1034, 10.1063/1.439270

F. E. Harris, 1978, Int. J. Quantum Chem., 13, 189, 10.1002/qua.560130204

O. Gunnarsson, 1979, Phys. Rev. B, 20, 3136, 10.1103/PhysRevB.20.3136

P. S. Bagus, 1965, Phys. Rev., 139, A619, 10.1103/PhysRev.139.A619

A. R. Williams, 1975, J. Chem. Phys., 63, 628, 10.1063/1.431382

L. Hedin, 1969, J. Phys. B, 2, 1336, 10.1088/0022-3700/2/12/313

M. Gopinathan, 1979, J. Phys. B, 12, 521, 10.1088/0022-3700/12/4/004

M. Gopinathan, 1977, Phys. Rev. A, 15, 2135, 10.1103/PhysRevA.15.2135

M. M. Morrell, 1975, J. Chem. Phys., 62, 549, 10.1063/1.430509

Y. Tal, 1978, Phys. Rev. A, 18, 1781, 10.1103/PhysRevA.18.1781

Y. Tal, 1980, Phys. Rev. A, 21, 2186, 10.1103/PhysRevA.21.2186

A. K. Theophilou, 1979, J. Phys. C, 12, 5419, 10.1088/0022-3719/12/24/013

J. Katriel, 1980, J. Phys. C, 13, L375, 10.1088/0022-3719/13/15/001

S. M. Valone, 1981, Phys. Rev. A, 23, 2127, 10.1103/PhysRevA.23.2127

W. J. Hunt, 1969, Chem. Phys. Lett., 3, 414, 10.1016/0009-2614(69)80154-5

J. H. Rose, 1975, Solid State Commun., 17, 327, 10.1016/0038-1098(75)90304-X

C. Edmiston, 1965, J. Chem. Phys., 43, S97, 10.1063/1.1701520

C. Froese Fischer, 1977, The Hartree-Fock Method for Atoms

L. A. Hemstreet, 1975, Phys. Rev. B, 11, 2260, 10.1103/PhysRevB.11.2260

F. Herman, 1969, Phys. Rev. Lett., 22, 807, 10.1103/PhysRevLett.22.807

F. Herman, 1970, Int. J. Quantum. Chem., S3, 827

I. B. Ortenburger, 1971, Computational Methods in Band Theory

A. Veillard, 1968, J. Chem. Phys., 49, 2415, 10.1063/1.1670415

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

J. P. Perdew, Phys. Rev. A

M. Levy, 1981, Chemical Applications of Atomic and Molecular Electrostatic Potentials

E. Clementi, 1974, At. Data Nucl. Data Tables, 14, 177, 10.1016/S0092-640X(74)80016-1

L. C. Green, 1954, Phys. Rev., 93, 757, 10.1103/PhysRev.93.757

H. Hotop, 1975, J. Phys. Chem. Ref. Data, 4, 539, 10.1063/1.555524

D. W. Smith, 1979, Int. J. Quantum Chem., S13, 103

C. E. Moore, 1970, Natl. Bur. Stand. (U. S.) Ref. Data Ser., 34, 1

M. L. Cohen, 1975, Phys. Rev. B, 12, 5575, 10.1103/PhysRevB.12.5575

J. A. Appelbaum, 1973, Phys. Rev. B, 8, 1977

A. Zunger, 1978, Chem. Phys., 30, 423, 10.1016/0301-0104(78)87014-1

A. Zunger, 1979, Phys. Rev. B, 20, 4082, 10.1103/PhysRevB.20.4082

A. Zunger, 1979, J. Vac. Sci. Technol., 16, 1337, 10.1116/1.570153

T. M. Wilson, 1968, Int. J. Quantum. Chem., S2, 269

T. M. Wilson, 1970, Int. J. Quantum. Chem., 3, 757

A. Zunger, 1979, Phys. Rev. B, 20, 1189, 10.1103/PhysRevB.20.1189

A. Zunger, 1978, Phys. Rev. B, 17, 4850, 10.1103/PhysRevB.17.4850

A. Zunger, 1978, Phys. Rev. B, 17, 2030, 10.1103/PhysRevB.17.2030

N. F. Mott, 1974, Metal-Insulator Transitions

W. P. Menzel, 1973, Phys. Rev. Lett., 30, 1313, 10.1103/PhysRevLett.30.1313

R. C. Chaney, 1971, Phys. Rev. B, 4, 2734, 10.1103/PhysRevB.4.2734

G. E. Laramore, 1973, Phys. Rev. B, 7, 3615, 10.1103/PhysRevB.7.3615

D. M. Drost, 1972, Phys. Rev. B, 5, 684, 10.1103/PhysRevB.5.684

L. Kleinman, 1979, Phys. Rev. B, 20, 2487, 10.1103/PhysRevB.20.2487

A. Zunger, 1980, Phys. Rev. B, 21, 4785, 10.1103/PhysRevB.21.4785

J. Ihm, 1979, Solid State Commun., 29, 711, 10.1016/0038-1098(79)91011-1

J. Ihm, 1980, Phys. Rev. B, 21, 1527, 10.1103/PhysRevB.21.1527

J. P. Worth, 1975, Phys. Rev. B, 11, 3658, 10.1103/PhysRevB.11.3658

A. Zunger, 1977, Phys. Rev. B, 15, 5049, 10.1103/PhysRevB.15.5049

A. Zunger, 1979, Phys. Rev. B, 19, 568, 10.1103/PhysRevB.19.568

R. T. Pool, 1975, Phys. Rev. B, 11, 5190, 10.1103/PhysRevB.11.5190

W. Hanke, 1974, Phys. Rev. Lett., 33, 582, 10.1103/PhysRevLett.33.582

W. Hanke, 1979, Phys. Rev. Lett., 43, 387, 10.1103/PhysRevLett.43.387

W. Schafer, 1979, Solid State Commun., 32, 591, 10.1016/0038-1098(79)90383-1

M. Bennett, 1977, J. Phys. C, 10, 987, 10.1088/0022-3719/10/7/009

E. Wigner, 1933, Phys. Rev., 43, 804, 10.1103/PhysRev.43.804

E. Wigner, 1934, Phys. Rev., 46, 509, 10.1103/PhysRev.46.509

J. Harris, 1979, Int. J. Quantum. Chem., S13, 189

C. Kittel, 1975, Introduction to Solid State Physics

J. Harris, 1979, J. Chem. Phys., 70, 830, 10.1063/1.437516

O. Gunnarsson, 1980, Phys. Scr., 21, 394, 10.1088/0031-8949/21/3-4/027

I. Lindgren, 1971, Int. J. Quantum Chem., 5, 411, 10.1002/qua.560050849

R. Latter, 1955, Phys. Rev., 99, 510, 10.1103/PhysRev.99.510

F. Herman, 1963, Atomic Structure Calculations

R. D. Cowan, 1967, Phys. Rev., 163, 54, 10.1103/PhysRev.163.54

D. A. Liberman, 1968, Phys. Rev., 171, 1, 10.1103/PhysRev.171.1

I. Lindgren, 1972, Phys. Rev. A, 5, 542, 10.1103/PhysRevA.5.542

L. Szasz, 1975, Z. Naturforsch., 309, 1516, 10.1515/zna-1975-1203

J. R. Schrieffer, 1976, J. Vac. Sci. Technol., 13, 335, 10.1116/1.568843

J. D. Talman, 1976, Phys. Rev. A, 14, 36, 10.1103/PhysRevA.14.36

J. D. Talman, 1979, Int. J. Quantum Chem., S13, 67

B. H. Brandow, 1977, Adv. Phys., 26, 651, 10.1080/00018737700101443

J. A. Alonso, 1978, Phys. Rev. B, 17, 3735, 10.1103/PhysRevB.17.3735

G. W. Bryant, 1978, Phys. Rev. B, 17, 1744, 10.1103/PhysRevB.17.1744

H. Stoll, 1978, Theoret. Chim. Acta, 149, 143, 10.1007/PL00020511

H. Stoll, 1980, Theoret. Chim. Acta, 55, 29, 10.1007/BF00551408

H. B. Shore, 1978, Phys. Rev. B, 18, 6506, 10.1103/PhysRevB.18.6506

A. Zunger, 1978, Phys. Rev. B, 18, 5449, 10.1103/PhysRevB.18.5449

A. Zunger, 1980, Phys. Rev. B, 22, 649, 10.1103/PhysRevB.22.649

J. P. Perdew, 1979, Chem. Phys. Lett., 64, 127, 10.1016/0009-2614(79)87292-9

S. M. Valone, 1980, J. Chem. Phys., 73, 1344, 10.1063/1.440249

A. J. Coleman, 1963, Rev. Mod. Phys., 35, 668, 10.1103/RevModPhys.35.668

O. Gunnarsson, 1975, Int. J. Quantum Chem., S9, 83

M. Gell-Mann, 1957, Phys. Rev., 106, 364, 10.1103/PhysRev.106.364

S. Misawa, 1965, Phys. Rev., 140, A1645, 10.1103/PhysRev.140.A1645

S. H. Vosko, 1980, Can. J. Phys., 58, 1200, 10.1139/p80-159

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

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

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