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dc.contributor.authorPastorczak, Ewa
dc.contributor.authorPernal, Katarzyna
dc.date.accessioned2016-02-03T08:35:52Z
dc.date.available2016-02-03T08:35:52Z
dc.date.issued2014
dc.identifier.citationThe Journal of Chemical Physics, Vol. 140, Issue 18, pages 18A514 2 - 18A514 7
dc.identifier.urihttp://hdl.handle.net/11652/1062
dc.identifier.urihttp://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4866998
dc.description.abstractEnsemble 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.en_EN
dc.language.isoenen_EN
dc.publisherAmerican Institute of Physicsen_EN
dc.relation.ispartofseriesThe Journal of Chemical Physics, Vol. 140, Issue 18, 2014en_EN
dc.titleEnsemble density variational methods with selfand ghost-interaction-corrected functionalsen_EN
dc.typeArtykułpl_PL
dc.typeArticleen_EN


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