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].
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页码:8743 / 8746
页数:4
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