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Toward an all-round semi-local potential for the electronic exchange

Authors: M.J.T. Oliveira, Esa Rasanen, Stefano Pittalis, M.A.L. Marques

Ref.: J. Chem. Theory Comput. 6, 3664-3670 (2010)

Abstract: We test local and semi-local approximations to the exchange potential for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange potential [R"as"anen,~E.; Pittalis,~S.; Proetto,~C. R. emph{J. Chem. Phys.} extbf{2010}, emph{132}, 044112]. It is shown that when this potential is used together with the Becke-Roussel approximation to the Slater potential [Becke,~A.~D.; Roussel,~M.~R. emph{Phys. Rev. A} extbf{1989}, emph{39}, 3761--3767], a good overall agreement is obtained with experimental and numerically exact results for several systems, and with a moderate computational cost. Thus, this approximation is a very promising candidate in the quest for a simple and all-round semi-local potential.

DOI: 10.1021/ct100448x

URL: arxiv.org