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

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

doi:10.1063/1.2777140

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 journal › Article › peer-review

13 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 language	English
Article number	124103
Journal	Journal of Chemical Physics
Volume	127
Issue number	12
DOIs	https://doi.org/10.1063/1.2777140
State	Published - 2007
Externally published	Yes

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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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.",

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AU - Gross, E. K.U.

N1 - Funding Information: We acknowledge the Deutsche Forschungsgemeinschaft (SPP-1145) and NoE NANOQUANTA Network (NMP4-CT-2004-50019) for financial support.

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AB - 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.

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

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