3RD-ORDER DENSITY-FUNCTIONAL PERTURBATION-THEORY - A PRACTICAL IMPLEMENTATION WITH APPLICATIONS TO ANHARMONIC COUPLINGS IN SI

被引:41
|
作者
DEBERNARDI, A
BARONI, S
机构
[1] Scuola Internazionale Superiore di Studî Avanzati (SISSA), I-34014 Trieste
关键词
D O I
10.1016/0038-1098(94)90654-8
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We present a formulation of third-order density-functional perturbation theory which is manifestly invariant with respect to unitary transfomations within the occupied-states manifold and is particularly suitable for a practical implementation of the so called '2n + 1' theorem. Our implementation is demonstrated with the calculation of the third-order anharmonic coupling coefficients for some high-simmetry phonons in Silicon.
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页码:813 / 816
页数:4
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