Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem

S. Pittalis*, S. Kurth, S. Sharma, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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 of ground states for atoms of the first and second rows of the Periodic Table is obtained.

Original languageAmerican English
Article number124103
JournalJournal of Chemical Physics
Volume127
Issue number12
DOIs
StatePublished - 2007
Externally publishedYes

Bibliographical note

Funding Information:
We acknowledge the Deutsche Forschungsgemeinschaft (SPP-1145) and NoE NANOQUANTA Network (NMP4-CT-2004-50019) for financial support.

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