Scalar-relativistic linear combinations of Gaussian-type-orbitals technique for crystalline solids

被引：28

作者：

Boettger, JC ^{[1
]}

机构：

[1] Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.57.8743

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first nonperturbative implementation of scalar relativity in an all-electron linear combinations of Gaussian-type-orbitals methodology for crystalline solids is reported. Test calculations on fee gold yield bulk and one-electron properties that are indistinguishable from results obtained with other all-electron, scalar-relativistic density-functional techniques. This development paves the way for joint cluster and crystalline calculations on heavy-atom systems using a single all-electron, full-potential technique. [S0163-1829(98)04212-X].

引用

页码：8743 / 8746

页数：4