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Recovering the degeneracy for ground states of open-shell atoms by going
beyond the exact-exchange approximation | | S. Pittalis
; S. Kurth
; S. Sharma
; E.K.U. Gross
; | | Date: |
12 Apr 2007 | | Subject: | Materials Science (cond-mat.mtrl-sci) | | Abstract: | Popular density functionals for the exchange-correlation energy typically
fail to reproduce the degeneracy of different ground states of open-shell
atoms. As a remedy, functionals which explicitly depend on the current density
have been suggested. We present an analysis of this problem by investigating
functionals that explicitly depend on the Kohn-Sham orbitals. Going beyond the
exact-exchange approximation by adding correlation in the form of the
Colle-Salvetti functional we show how current-dependent terms enter the
Colle-Salvetti expression and their relevance is evaluated. A very good
description of the degeneracy for atoms of the first and second row of the
periodic table is obtained. In spin-unrestricted calculations absolute errors
less than 1 kcal/mol, with average of 0.5 kcal/mol, are observed. | | Source: | arXiv, arxiv.0704.1593 | | Services: | Forum | Review | PDF | Favorites | |
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