Density-to-potential map in time-independent excited-state density-functional theory
نویسندگان
چکیده
منابع مشابه
Uniqueness of the density-to-potential mapping in excited-state density-functional theory
References: Fig.1: Two potentials (middle panel) giving the same excited-state density (upper panel) along with their corresponding ground-state densities (lower panel) for an excited-state of the three electron 1D infinitely deep well model system. The question of whether there exists a mapping from an excited-state density to a potential is central to performing density-functional calculation...
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N. T. Maitra,1,* T. N. Todorov,2 C. Woodward,3 and K. Burke4 1Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA 2School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, United Kingdom 3Department of Mathematics, Hill Center, Rutgers, the State University of New Je...
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Vitaly Glushkov 1,* and Mel Levy 2,3,4 1 Department of Physics, Electronics and Computer Systems, Oles Honchar Dnepropetrovsk National University, av. Yu.Gagarin 72, Dnipropetrovsk 49010, Ukraine 2 Department of Chemistry, Duke University, Durham, NC 27708, USA; [email protected] 3 Department of Physics, North Carolina A&T State University, Greensboro, NC 27411, USA 4 Department of Chemistry, Tu...
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We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with example...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2006
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2005.11.066