Journal
PHYSICAL REVIEW A
Volume 82, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.82.052502
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Funding
- German Research Foundation (DFG) [RO 3894/1-1]
- Polish Ministry of Science and Higher Education [N N204 159036]
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We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. 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 shown for the dissociation curves of the H-2, LiH, BH, and HF molecules.
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