Integer discontinuity of density functional theory
نویسندگان
چکیده
منابع مشابه
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
Orbital energies in Kohn-Sham density functional theory (DFT) are investigated, paying attention to the role of the integer discontinuity in the exact exchange-correlation potential. A series of closed-shell molecules are considered, comprising some that vertically bind an excess electron and others that do not. High-level ab initio electron densities are used to calculate accurate orbital ener...
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The exchange-correlation functional is the key object in the understanding and application of density functional theory (DFT). Development of approximations to the exact functional is extremely challenging, as it aims to give a universal functional that works for all densities. To shed light on this issue in any manner is of great importance, and exact conditions offer a possible path forward. ...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2014
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.89.052506