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

Authors: Rohr, Daniel R.; Toulouse, Julien; Pernal, Katarzyna;

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

Abstract

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits 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 static and dynamic electron correlation at a computational cost similar to that of standard density-functional approximations. This is shown for the dissociation curves of the H$_{2}$, LiH, BH and HF molecules.

4 pages, 5 figures

Country
France
Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, [PHYS.PHYS.PHYS-COMP-PH] Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, Physics - Computational Physics

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    Top 10%
    influence
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
44
Top 10%
Top 10%
Top 10%
Green
bronze