期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 4, 页码 844-849出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct9000334
关键词
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资金
- European Community [MIF1-CT-2006-040222]
- Deutsche Forschungsgemeinschaft
In potential-functional theory the total electronic energy is expressed as a functional of the external potential. We discuss how approximations, T-s(app)[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(app)[V-0] can be used directly with the external potential V-0 of the interacting system, and (b) by employing the variational principle of density functional theory, the kinetic energy functional T-s(app)[V-s] is evaluated at the Kohn-Sham potential V-s, which, in turn, is determined by an iterative procedure. Advantages and disadvantages of the two approaches are discussed.
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