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

被引：42

作者：

DEBERNARDI, A

BARONI, S

机构：

[1] Scuola Internazionale Superiore di Studî Avanzati (SISSA), I-34014 Trieste

来源：

SOLID STATE COMMUNICATIONS | 1994年 / 91卷 / 10期

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.

引用

页码：813 / 816

页数：4

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