Optimized effective potentials yielding Hartree-Fock energies and densities

被引:167
作者
Staroverov, VN [1 ]
Scuseria, GE
Davidson, ER
机构
[1] Rice Univ, Dept Chem, Houston, TX 77005 USA
[2] Univ Washington, Dept Chem, Seattle, WA 98195 USA
基金
美国国家科学基金会;
关键词
D O I
10.1063/1.2194546
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
It is commonly believed that the exchange-only optimized effective potential (OEP) method must yield total energies that are above corresponding ground-state Hartree-Fock (HF) energies except for one- and two-electron systems. We present a simple procedure for constructing local (multiplicative) exchange potentials that reproduce exactly the HF energy and density in any finite basis set for any number of electrons. For any finite basis set, no matter how large, there exist infinitely many such OEPs, which questions their suitability for practical applications. (c) 2006 American Institute of Physics.
引用
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页数:4
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