Combining Density Functional Theory and Density Matrix Functional Theory

Details Combining Density Functional Theory and Density Matrix Functional Theory Combining Density Functional Theory and Density Matrix Functional Theory

2010-08-04

arxiv.org/abs/1008.0880v1

Physics

Chemical Physics

4 pages, 5 figures

Scientific paper

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.

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