Beyond the local-density approximation in calculations of ground-state electronic properties

作者: David C. Langreth , M. J. Mehl

DOI: 10.1103/PHYSREVB.28.1809

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摘要: Justification, as extensive as is possible, is given for our previously published nonlocal approximation for exchange and correlation. Some new exact limits for atoms and interfaces …

参考文章(49)
David C. Langreth, M. J. Mehl, Easily Implementable Nonlocal Exchange-Correlation Energy Functional Physical Review Letters. ,vol. 47, pp. 446- 450 ,(1981) , 10.1103/PHYSREVLETT.47.446
W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. ,vol. 140, pp. 1133- 1142 ,(1965) , 10.1103/PHYSREV.140.A1133
D.C. Langreth, J.P. Perdew, The exchange-correlation energy of a metallic surface Solid State Communications. ,vol. 17, pp. 1425- 1429 ,(1975) , 10.1016/0038-1098(75)90618-3
David C. Langreth, John P. Perdew, Exchange-correlation energy of a metallic surface: Wave-vector analysis Physical Review B. ,vol. 15, pp. 2884- 2901 ,(1977) , 10.1103/PHYSREVB.15.2884
D.C. Langreth, J.P. Perdew, The gradient approximation to the exchange-correlation energy functional: A generalization that works Solid State Communications. ,vol. 31, pp. 567- 571 ,(1979) , 10.1016/0038-1098(79)90254-0
V Peuckert, Green function theory of an electron gas with surface. III. Exchange and correlation effects Journal of Physics C: Solid State Physics. ,vol. 9, pp. 4173- 4184 ,(1976) , 10.1088/0022-3719/9/22/013
Mark Rasolt, G. Malmstrom, D. J. W. Geldart, Wave-vector analysis of metallic surface energy Physical Review B. ,vol. 20, pp. 3012- 3019 ,(1979) , 10.1103/PHYSREVB.20.3012
M. Rasolt, D.J.W. Geldart, Role of gradient corrections in interpolation formulae for surface energies Physics Letters A. ,vol. 73, pp. 401- 403 ,(1979) , 10.1016/0375-9601(79)90099-9