Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods

被引：14

作者：

Goerling, Andreas ^{[1
]}

Ipatov, Andrey ^{[1
]}

Goetz, Andreas W. ^{[1
]}

Hesselmann, Andreas ^{[1
]}

机构：

[1] Lehrstuhl Theoret Chem, D-91058 Erlangen, Germany

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2010年 / 224卷 / 3-4期

关键词：

Density-functional Theory; Time-dependent Density-functional Theory; Orbital-dependent Functionals; Exact Exchange; SPATIALLY SEPARATED SYSTEMS; EXCITATION-ENERGIES; EXCITED-STATES; HARTREE-FOCK; CHARGE; MOLECULES; APPROXIMATION; POTENTIALS; FAILURE; KERNEL;

D O I：

10.1524/zpch.2010.6108

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：

Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential methods to construct the exchange-correlation potential in the case of orbital-dependent energy functionals is considered. A numerically stable exact-exchange Kohn-Sham method is briefly presented. A new ansatz for time-dependent density-functional methods in the response regime is considered and an exact-exchange time-dependent density-functional method based on it is discussed and it is demonstrated that this methods is able to treat qualitatively correctly charge-transfer excitations.

引用

页码：325 / 342

页数：18

共 90 条

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