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Toward an all-round semi-local potential for the electronic exchange | Micael J.T. Oliveira
; Esa Räsänen
; Stefano Pittalis
; Miguel A.L. Marques
; | Date: |
29 Oct 2010 | Abstract: | We test local and semi-local density functionals for the electronic exchange
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 [E. R"as"anen, S. Pittalis, and C. R. Proetto, J. Chem.
Phys. 132, 044112 (2010)]. It is shown that when this potential is used
together with the Becke-Roussel approximation to the Slater potential [A. D.
Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)], 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. | Source: | arXiv, 1010.6163 | Services: | Forum | Review | PDF | Favorites |
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