Analytic second variational derivative of the exchange-correlation functional

被引：8

作者：

Egli, D ^{[1
]}

Billeter, SR ^{[1
]}

机构：

[1] IBM Corp, Zurich Res Lab, CH-8803 Ruschlikon, Switzerland

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.69.115106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A general analytic expression for the second variational derivative of gradient-corrected exchange-correlation energy functionals is derived, and the terms for the widely used Becke/Perdew, Becke/Lee-Yang-Parr, and Perdew-Burke-Ernzerhof exchange-correlation functionals are given. These analytic derivatives can be used for all applications employing linear-response theory or time-dependent density-functional theory. Calculations are performed in a plane-wave scheme and shown to be numerically more stable, more accurate, and computationally less costly than the most widely used finite-difference scheme.

引用

页数：14

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