Time-Dependent Density-Functional Theory with a Self-Interaction Correction
نویسندگان
چکیده
منابع مشابه
Regional self-interaction correction of density functional theory
We propose a new simple scheme for self-interaction correction (SIC) of exchange functionals in the density functional theory. In the new scheme, exchange energies are corrected by substituting exchange self-interactions for exchange functionals in regions of self-interaction. To classify the regions of self-interaction, we take advantage of the property of the total kinetic energy density appr...
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Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interacti...
متن کاملTime-Dependent Density Functional Theory
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Adam Wasserman, Neepa T. Maitra, and Eric J. Heller Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA Department of Physics and Astronomy, Hunter College and City University of New York, 695 Park Avenue, New York, New York 10021, USA Department of Physics, Harvard University, 17 Oxford Street Cambridge, Massachusetts 02138, U...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2008
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.101.096404