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Journal article

Symmetric two-point weighted density approximation for exchange energies

Abstract

We describe a symmetric, two-point, nonlocal weighted density approximation for the exchange energy of atoms and compare it to conventional density functionals and the conventional weighted density approximation. Even the simplest two-point weighted density approximation gives results comparable to the best generalized gradient approximations. Unlike those functionals, however, the two-point weighted density approximation is fully nonlocal, has no self-interaction error, approximately fulfills the Pauli principle, and preserves the uniform electron gas limit.

Authors

Cuevas-Saavedra R; Chakraborty D; Ayers PW

Journal

Physical Review A, Vol. 85, No. 4,

Publisher

American Physical Society (APS)

Publication Date

April 1, 2012

DOI

10.1103/physreva.85.042519

ISSN

2469-9926

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