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

References in corpus (1)

• Fractional spins and static correlation error in density functional theory

Cited by in corpus (16)

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• Constraints of reduced density-matrix functional theory for the two-dimensional homogeneous electron gas
• On the validity of power functionals for the homogeneous electron gas in reduced.density-matrix-functional theory