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

Publication ,  Journal Article
Langreth, DC; Mehl, MJ
Published in: Physical Review B
January 1, 1983

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 are obtained, as well as formal quantitative criteria for the validity of the local-density approximation and the gradient corrections to it. The scheme is applied to planar surface calculations, as well as to extensive self-consistent calculations of energies and densities in atoms. The results compare favorably, in every case attempted, to experimental and exact results that are available. A method is devised for separating exchange from correlation in atoms within the Kohn-Sham method, and is tested favorably against exact-exchange calculations. Finally, we apply these results to atoms using exact exchange plus our appropriately separated correlation expression. The results give atomic total energies to accuracies of 0.01 Ry, and typically reduce the local-density-approximation error in density by an order of magnitude. © 1983 The American Physical Society.

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Published In

Physical Review B

DOI

ISSN

0163-1829

Publication Date

January 1, 1983

Volume

28

Issue

4

Start / End Page

1809 / 1834
 

Citation

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MLA
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Langreth, D. C., & Mehl, M. J. (1983). Beyond the local-density approximation in calculations of ground-state electronic properties. Physical Review B, 28(4), 1809–1834. https://doi.org/10.1103/PhysRevB.28.1809
Langreth, D. C., and M. J. Mehl. “Beyond the local-density approximation in calculations of ground-state electronic properties.” Physical Review B 28, no. 4 (January 1, 1983): 1809–34. https://doi.org/10.1103/PhysRevB.28.1809.
Langreth DC, Mehl MJ. Beyond the local-density approximation in calculations of ground-state electronic properties. Physical Review B. 1983 Jan 1;28(4):1809–34.
Langreth, D. C., and M. J. Mehl. “Beyond the local-density approximation in calculations of ground-state electronic properties.” Physical Review B, vol. 28, no. 4, Jan. 1983, pp. 1809–34. Scopus, doi:10.1103/PhysRevB.28.1809.
Langreth DC, Mehl MJ. Beyond the local-density approximation in calculations of ground-state electronic properties. Physical Review B. 1983 Jan 1;28(4):1809–1834.

Published In

Physical Review B

DOI

ISSN

0163-1829

Publication Date

January 1, 1983

Volume

28

Issue

4

Start / End Page

1809 / 1834