Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas

N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. G. Eich, M. A.L. Marques, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

Abstract

An exchange-correlation energy functional involving fractional power of the one-body reduced density matrix is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of a large set of molecules and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.

Original languageAmerican English
Article number040501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume79
Issue number4
DOIs
StatePublished - 1 Apr 2009
Externally publishedYes

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