Relativistic Hamiltonians for Chemistry: A Primer

被引：388

作者：

Saue, Trond ^{[1
]}

机构：

[1] Univ Toulouse 3, Lab Chim & Phys Quant, UMR 5626, CNRS, F-31062 Toulouse, France

来源：

CHEMPHYSCHEM | 2011年 / 12卷 / 17期

关键词：

ab initio calculations; density functional calculations; electronic structure; relativistic quantum chemistry; theoretical chemistry; ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL-THEORY; PERTURBATION-THEORY; BASIS-SET; DIRAC-EQUATION; REGULAR APPROXIMATIONS; NONRELATIVISTIC LIMIT; MATRIX REPRESENTATION; VARIATIONAL SOLUTION; KINETIC BALANCE;

D O I：

10.1002/cphc.201100682

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：

Entering Dirac territory: This Minireview provides a guide to two- and four-component relativistic Hamiltonians for use in quantum chemistry with particular emphasis on the recently developed eXact two-component (X2C) Hamiltonian. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：3077 / 3094

页数：18

共 139 条

[1] A VARIATIONAL APPROACH TO RELATIVISTIC EFFECTS IN LCAO CALCULATIONS [J].