Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

American Physical Society (APS) - Tập 46 Số 11 - Trang 6671-6687
John P. Perdew1, J. A. Chevary2, S. H. Vosko2, Koblar Alan Jackson3, Mark R. Pederson3, David J. Singh3, Carlos Fiolhais4
1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118
2Department of Physics, University of Toronto, Toronto, Ontario, Canada M5S 1A7
3Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C., 20375-5000
4Department of Physics, University of Coimbra, 3000 Coimbra, Portugal

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

R. O. Jones, 1989, Rev. Mod. Phys., 61, 689, 10.1103/RevModPhys.61.689

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

D. C. Langreth, 1983, Phys. Rev. B, 28, 1809, 10.1103/PhysRevB.28.1809

C. D. Hu, 1985, Phys. Scr., 32, 391, 10.1088/0031-8949/32/4/024

J. P. Perdew, 1985, Phys. Rev. Lett., 55, 1665, 10.1103/PhysRevLett.55.1665

J. P. Perdew, 1986, Phys. Rev. B, 33, 8800, 10.1103/PhysRevB.33.8800

J. P. Perdew, 1986, Phys. Rev. B, 33, 8822, 10.1103/PhysRevB.33.8822

J. P. Perdew, 1986, Phys. Rev. B, 34, 7406, 10.1103/PhysRevB.34.7406

S. H. Vosko, 1987, Condensed Matter Theories

A. D. Becke, 1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098

J. B. Lagowski, 1988, J. Phys. B, 21, 203, 10.1088/0953-4075/21/1/016

J. P. Perdew, 1988, Condensed Matter Theories

F. W. Kutzler, 1991, Phys. Rev. B, 43, 6865, 10.1103/PhysRevB.43.6865

F. W. Kutzler, 1987, Phys. Rev. Lett., 59, 1285, 10.1103/PhysRevLett.59.1285

F. W. Kutzler, 1988, Phys. Rev. B, 37, 2850, 10.1103/PhysRevB.37.2850

E. Clementi, 1990, J. Chem. Phys., 93, 2591, 10.1063/1.458899

A. Savin, 1986, Theor. Chim. Acta, 70, 407, 10.1007/BF00531922

P. Mlynarski, 1991, Phys. Rev. B, 43, 1399, 10.1103/PhysRevB.43.1399

L. Fan, 1991, J. Chem. Phys., 94, 6057, 10.1063/1.460444

G. Ortiz, 1991, Phys. Rev. B, 43, 6376, 10.1103/PhysRevB.43.6376

K. Kobayashi, 1991, Phys. Rev. A, 43, 5810, 10.1103/PhysRevA.43.5810

P. Bagno, 1989, Phys. Rev. B, 40, 1997, 10.1103/PhysRevB.40.1997

X. J. Kong, 1990, Phys. Rev. B, 42, 9357, 10.1103/PhysRevB.42.9357

R. Orlando, 1990, J. Phys. Condens. Matter, 2, 7769, 10.1088/0953-8984/2/38/005

D. J. Singh, 1991, Phys. Rev. B, 43, 11

D. J. Singh, 1991, Phys. Rev. B, 44, 7715, 10.1103/PhysRevB.44.7715

J. P. Perdew, 1991, Phys. Rev. B, 44, 13298, 10.1103/PhysRevB.44.13298

1992, Phys. Rev. B, 45, 13244, 10.1103/PhysRevB.45.13244

J. P. Perdew, 1991, Physica B, 172, 1, 10.1016/0921-4526(91)90409-8

J. P. Perdew, 1982, Phys. Rev. Lett., 49, 1691, 10.1103/PhysRevLett.49.1691

J. P. Perdew, 1983, Phys. Rev. Lett., 51, 1884, 10.1103/PhysRevLett.51.1884

L. J. Sham, 1983, Phys. Rev. Lett., 51, 1888, 10.1103/PhysRevLett.51.1888

J. B. Krieger, 1990, Phys. Lett. A, 146, 256, 10.1016/0375-9601(90)90975-T

J. P. Perdew, 1987, Condensed Matter Theories

Y. Wang, 1990, Phys. Rev. A, 41, 78, 10.1103/PhysRevA.41.78

M. Slamet, 1991, Int. J. Quantum Chem. S, 25, 235, 10.1002/qua.560400824

M. Slamet, 1991, Phys. Rev. B, 44, 10921, 10.1103/PhysRevB.44.10921

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

D. R. Murphy, 1980, J. Chem. Phys. B, 72, 429, 10.1063/1.438868

G. L. Oliver, 1979, Phys. Rev. A, 20, 397, 10.1103/PhysRevA.20.397

E. Engel, 1989, J. Phys. B, 22, 1901, 10.1088/0953-4075/22/12/008

L. J. Sham, 1970, Can. J. Phys., 48, 155, 10.1139/p70-022

P. R. Antoniewicz, 1985, Phys. Rev. B, 31, 6779, 10.1103/PhysRevB.31.6779

L. Kleinman, 1988, Phys. Rev. B, 37, 4634, 10.1103/PhysRevB.37.4634

J. A. Chevary, 1990, Phys. Rev. B, 42, 5320, 10.1103/PhysRevB.42.5320

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

J. P. Perdew, 1981, Phys. Rev. B, 23, 5048, 10.1103/PhysRevB.23.5048

M. Rasolt, 1986, Phys. Rev. B, 34, 1325, 10.1103/PhysRevB.34.1325

D. C. Langreth, 1990, Adv. Quantum Chem., 21, 175, 10.1016/S0065-3276(08)60597-3

Y. Wang, 1991, Phys. Rev. B, 43, 8911, 10.1103/PhysRevB.43.8911

M. Rasolt, 1981, Phys. Lett. A, 86, 45, 10.1016/0375-9601(81)90684-8

H. Hotop, 1985, J. Phys. Chem. Ref. Data, 14, 731, 10.1063/1.555735

V. Tschinke, 1990, J. Chem. Phys., 93, 8051, 10.1063/1.459335

R. G. Parr, 1983, J. Am. Chem. Soc., 105, 7513

E. C. M. Chen, 1977, J. Chem. Phys., 67, 2642, 10.1063/1.435176

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

J. P. Perdew, 1980, Phys. Rev. B, 21, 869, 10.1103/PhysRevB.21.869

M. R. Pederson, 1991, Phys. Rev. B, 44, 3891, 10.1103/PhysRevB.44.3891

M. R. Pederson, 1990, Phys. Rev. B, 41, 7453, 10.1103/PhysRevB.41.7453

E. Hirota, 1979, J. Chem. Phys., 71, 1183, 10.1063/1.438464

K. P. Huber, 1970, Molecular Structure and Molecular Spectra IV: Constants of Diatomic Molecules

B. I. Dunlap, 1987, Adv. Chem. Phys., 69, 287

B. I. Dunlap, 1991, J. Phys. Chem., 95, 5763, 10.1021/j100168a012

R. Berliner, 1986, Phys. Rev. B, 34, 3586, 10.1103/PhysRevB.34.3586

W. B. Pearson, 1967, A Handbook of Lattice Spacings and Structures of Metals and Alloys

M. Sigalis, 1990, Phys. Rev. B, 42, 11

J. Callaway, 1983, Phys. Rev. B, 27, 631, 10.1103/PhysRevB.27.631

1985, Phys. Rev. B, 32, 3391, 10.1103/PhysRevB.32.3391

S. H. Wei, 1985, Phys. Rev. Lett., 55, 1200, 10.1103/PhysRevLett.55.1200

S. H. Wei, 1985, Phys. Rev. B, 32, 7792, 10.1103/PhysRevB.32.7792

W. B. Pearson, 1954, Can. J. Phys., 32, 708, 10.1139/p54-076

R. A. Felice, 1977, Phys. Rev. B, 16, 5173, 10.1103/PhysRevB.16.5173

H. G. Smith, 1987, Phys. Rev. Lett., 58, 1228, 10.1103/PhysRevLett.58.1228

M. E. Diederich, 1966, J. Phys. Chem. Solids, 27, 637, 10.1016/0022-3697(66)90214-9

J. F. Nye, 1985, Physical Properties of Crystals

D. Singh, 1991, Phys. Rev. B, 44, 7701, 10.1103/PhysRevB.44.7701

J. F. Janak, 1977, Phys. Rev., 16, 255, 10.1103/PhysRevB.16.255

D. Singh, 1990, Physica B, 163, 470, 10.1016/0921-4526(90)90243-N

V. Sahni, 1982, Phys. Rev. B, 26, 4371, 10.1103/PhysRevB.26.4371

J. P. Perdew, 1990, Phys. Rev. B, 42, 1627, 10.1103/PhysRevB.42.11627

H. B. Shore, 1991, Phys. Rev. Lett., 66, 2519, 10.1103/PhysRevLett.66.2519

1991, Phys. Rev. Lett., 67, 3044, 10.1103/PhysRevLett.67.3044

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

C. Fiolhais, 1992, Phys. Rev. B, 45, 6207, 10.1103/PhysRevB.45.6207

E. Wikborg, 1975, Solid State Commun., 16, 335, 10.1016/0038-1098(75)90181-7

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

J. P. Perdew, 1977, Phys. Rev. Lett., 38, 1030, 10.1103/PhysRevLett.38.1030

D. C. Langreth, 1982, Phys. Lett. A, 92, 451, 10.1016/0375-9601(82)90380-2

D. C. Langreth, 1982, Phys. Rev. B, 26, 2810, 10.1103/PhysRevB.26.2810

V. Sahni, 1984, Phys. Rev. B, 29, 1045, 10.1103/PhysRevB.29.1045

M. Rasolt, 1982, Phys. Rev. B, 25, 5133, 10.1103/PhysRevB.25.5133

Z. Y. Zhang, 1990, Phys. Rev. B, 41, 5674, 10.1103/PhysRevB.41.5674

X. P. Li, 1992, Phys. Rev. B, 45, 6124, 10.1103/PhysRevB.45.6124

H. B. Michaelson, 1977, J. Appl. Phys., 48, 4729, 10.1063/1.323539

W. R. Tyson, 1977, Surf. Sci., 62, 267, 10.1016/0039-6028(77)90442-3

J. P. Perdew, 1991, Phys. Rev. Lett., 66, 508, 10.1103/PhysRevLett.66.508

E. Krotscheck, 1986, Phys. Rev. Lett., 57, 862, 10.1103/PhysRevLett.57.862

E. Krotscheck, 1985, Phys. Rev. B, 32, 5693, 10.1103/PhysRevB.32.5693

H. L. Skriver, 1991, Phys. Rev. B, 43, 9538, 10.1103/PhysRevB.43.9538

E. Chacón, 1988, Phys. Rev. B, 37, 4020, 10.1103/PhysRevB.37.4020

J. P. Perdew, 1988, Phys. Rev. B, 37, 6175, 10.1103/PhysRevB.37.6175

E. Engel, 1991, Phys. Rev. B, 43, 1331, 10.1103/PhysRevB.43.1331

J. P. Perdew, 1991, Mod. Phys. Lett. B, 5, 1081, 10.1142/S0217984991001325

M. K. Harbola, 1989, Phys. Rev. Lett., 62, 489, 10.1103/PhysRevLett.62.489

V. Sahni, 1989, Surf. Sci., 213, 226, 10.1016/0039-6028(89)90283-5

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

D. Mearns, 1988, Phys. Rev. B, 138, 5906, 10.1103/PhysRevB.38.5906

K. Schönhammer, 1988, Phys. Rev. B, 37, 3128, 10.1103/PhysRevB.37.3128

D. Mearns, 1989, Phys. Rev. B, 39, 10669, 10.1103/PhysRevB.39.10669

U. von Barth, 1979, Phys. Rev. A, 20, 1693, 10.1103/PhysRevA.20.1693

T. Ziegler, 1991, Chem. Rev., 91, 651, 10.1021/cr00005a001

N. M. Harrison, 1992, J. Phys. Condens. Matter, 4, L261, 10.1088/0953-8984/4/16/002

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