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Abstract: We combine density-functional theory with density-matrix functional theory toget the best of both worlds. This is achieved by range separation of theelectronic interaction which permits to rigorously combine a short-rangedensity functional with a long-range density-matrix functional. The short-rangedensity functional is approximated by the short-range version of thePerdew-Burke-Ernzerhof functional srPBE. The long-range density-matrixfunctional is approximated by the long-range version of the Buijse-Baerendsfunctional lrBB. The obtained srPBE+lrBB method accurately describes bothstatic and dynamic electron correlation at a computational cost similar to thatof standard density-functional approximations. This is shown for thedissociation curves of the H$ {2}$, LiH, BH and HF molecules.



Author: Daniel R. Rohr, Julien Toulouse, Katarzyna Pernal

Source: https://arxiv.org/







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