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Journal Articles Physical Review A : Atomic, molecular, and optical physics [1990-2015] Year : 2010

Combining density-functional theory and density-matrix-functional theory

Abstract

We combine density-functional theorywith density-matrix-functional theory to drawthe best from bothworlds. This is achieved by range separation of the electronic interaction which permits one to rigorously combine a short-range density functional with a long-range density-matrix functional. The short-range density functional is approximated by the short-range version of the Perdew-Burke-Ernzerhof functional (srPBE). The long-range density-matrix functional is approximated by the long-range version of the Buijse-Baerends functional (lrBB). The obtained srPBE+lrBB method accurately describes both the static and dynamic electron correlation at a computational cost similar to that of standard density-functional approximations.This is shownfor the dissociation curves of the H2, LiH, BH, and HF molecules.
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Dates and versions

hal-00974324 , version 1 (06-04-2014)

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Daniel R. Rohr, Julien Toulouse, Katarzyna Pernal. Combining density-functional theory and density-matrix-functional theory. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2010, 82, pp.052502. ⟨10.1103/PhysRevA.82.052502⟩. ⟨hal-00974324⟩
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