The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density

被引：52

作者：

Arbuznikov, AV ^{[1
]}

Kaupp, M ^{[1
]}

机构：

[1] Univ Wurzburg, Inst Anorgan Chem, D-97074 Wurzburg, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 381卷 / 3-4期

关键词：

D O I：

10.1016/j.cplett.2003.10.009

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：

The self-consistent derivation and implementation of the true Kohn-Sham exchange-correlation potential (local, multiplicative and common for all orbitals) corresponding to a meta-GGA functional depending on the local kinetic energy density is reported. Our approach is based on the optimized effective potential (OEP) method. The method is compared to the less rigorous method of taking functional derivatives with respect to the molecular orbitals. The notable differences between these two approaches are illustrated by calculating nuclear shielding constants for 17 small main-group molecules. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：495 / 504

页数：10

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