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

Pittalis, S.; Kurth, S.; Sharma, Sangeeta; Gross, E. K. U.

doi:10.1063/1.2777140

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons22109

Sharma, Sangeeta
Theory, Fritz Haber Institute, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

CV-paper.pdf
(Preprint), 120KB

Supplementary Material (public)

There is no public supplementary material available

Citation

Pittalis, S., Kurth, S., Sharma, S., & Gross, E. K. U. (2007). Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem. The Journal of Chemical Physics, 127(12): 124103. doi:10.1063/1.2777140.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FFBB-8

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.