Adiabatic Connection and the Kohn−Sham Variety of Potential−Functional Theory
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15 صفحه اولAdiabatic Connection and the Kohn-Sham Variety of Potential-Functional Theory.
In potential-functional theory the total electronic energy is expressed as a functional of the external potential. We discuss how approximations, T s[v], of the noninteracting kinetic energy functional can be exploited for interacting systems. Two possibilities are discussed: (a) Via an adiabatic connection formula, T s[v0] can be used directly with the external potential v0 of the interacting ...
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As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary errors by falsifying the density. In fact, this is not true: by modeling the exchange-correlation holes for all densities, density functional approximations avoid...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2009
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct9000334