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

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

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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: http://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.