Density-functional perturbation theory with ultrasoft pseudopotentials

被引：80
|
作者：
Dal Corso, A
机构：
[1] SISSA, I-34014 Trieste, Italy
[2] INFM, Unita Trieste, Trieste, Italy
来源：
PHYSICAL REVIEW B | 2001年 / 64卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.64.235118
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density-functional perturbation theory for lattice dynamics is presented in a general framework which includes Vanderbilt's ultrasoft pseudopotentials, nonlinear exchange and correlation core corrections, the local spin-density approximation, and spin-polarized generalized gradient corrections. The dynamical matrices of metallic and of insulating solids are calculated at arbitrary wave vectors. The method is applied to the Cu(001) surface and to the nitrobenzene molecule.
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页数：17
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