Hybrid exchange correlation functionals and potentials: Concept elaboration

被引：42

作者：

Arbuznikov, A. V. ^{[1
]}

机构：

[1] Univ Wurzburg, D-97070 Wurzburg, Germany

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2007年 / 48卷

关键词：

density functional theory; hybrid functional; local hybrid functional; localized local hybrid potential; optimized effective potential method; atomization energy; chemical screening constant; g tensor; NMR SHIELDING CONSTANTS; GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC G-TENSORS; GAUSSIAN-BASIS SETS; KOHN-SHAM SCHEME; CORRELATION-ENERGY; HARTREE-FOCK; MOLECULAR CALCULATIONS; DENSITY FUNCTIONALS; EXCITATION-ENERGIES;

D O I：

10.1007/s10947-007-0147-0

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

This paper deals with hybrid functionals that contain exact exchange energy and are the most popular and effective functionals in modern density functional theory. Emphasis is laid on generalization of the notion 14 of a "hybrid functional," which arises from the introduction of the spatial dependence of the exact exchange admixture (local hybrid functionals). Problems inherent in hybrid functionals are considered along with problems inherent in a wider class of so-called orbital-dependent functionals. In particular, the technique for constructing the local and multiplicative potentials, including the optimized effective potential method, is considered in detail. The theoretical approaches under study are illustrated by calculations of atomization molecular energies and magnetic resonance parameters.

引用

页码：S1 / S31

页数：31

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