354 research outputs found
Combining Density Functional Theory and Density Matrix Functional Theory
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, LiH, BH and HF molecules.Comment: 4 pages, 5 figure
Ensemble density variational methods with selfand ghost-interaction-corrected functionals
Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introduced by Nagy [J. Phys. B34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF – ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional
New sum rules relating the 1-body momentum distribution of the homogeneous electron gas to the Overhauser 2-body wave functions of its pair density
The recently derived sum rules for the scattering phase shifts of the
Overhauser geminals (being 2-body-wave functions which parametrize the pair
density together with an appropriately chosen occupancy) are generalized to
integral equations which allow in principle to calculate the momentum
distribution, supposed the phase sifts of the Overhauser geminals are known
from an effective parity-dependent interaction potential (screened Coulomb
repulsion).Comment: 10 page
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