Pseudopotentials and modelpotentials

被引：36

作者：

Cao, Xiaoyan ^{[1
]}

Dolg, Michael ^{[1
]}

机构：

[1] Univ Cologne, Inst Theoret Chem, D-5000 Cologne 41, Germany

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2011年 / 1卷 / 02期

关键词：

EFFECTIVE CORE POTENTIALS; BASIS-SETS; MOLECULAR CALCULATIONS; CONSISTENT PSEUDOPOTENTIALS; MULTICENTER INTEGRALS; VALENCE; ATOMS; EFFICIENT;

D O I：

10.1002/wcms.28

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The basic assumptions of quantum chemical ab initio valence-only (VO) schemes, i.e., pseudopotential and modelpotential approaches, are briefly discussed. Both effective core potential schemes lead to a reduction of the computational effort for wavefunction-based as well as density functional theory electronic structure calculations in comparison to corresponding all-electron treatments and allow to include the most important relativistic contributions implicitly into formally nonrelativistic calculations by means of a suitable parameterization of the VO model Hamiltonian. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 200-210 DOI: 10.1002/wcms.28

引用

页码：200 / 210

页数：11

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