Easily Implementable Nonlocal Exchange-Correlation Energy Functional

David C. Langreth and M. J. Mehl
Phys. Rev. Lett. 47, 446 – Published 10 August 1981
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Abstract

An exchange-correlation functional for nonuniform electronic systems is developed which provides an easily implementable correction to the local density approximation. It is applied to metallic surface energies, as well as to self-consistent atomic calculations which include the ground-state energies of a number of atoms, plus the removal energies for 1s, 2s, 3s, 4s, 2p, 3p, and 3d electrons. In all cases tried a substantial improvement was found.

  • Received 28 April 1981

DOI:https://doi.org/10.1103/PhysRevLett.47.446

©1981 American Physical Society

Authors & Affiliations

David C. Langreth and M. J. Mehl

  • Department of Physics, Rutgers University, Piscataway, New Jersey 08854

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Issue

Vol. 47, Iss. 6 — 10 August 1981

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