Vibrational analysis from linear response theory

被引：15

作者：

Filippone, F ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 345卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00843-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a density functional theory (DFT)-based ab initio method for calculating selected portions of the vibrational spectrum, circumventing the need to evaluate the full Hessian. Our method is based on a combination of variational density functional perturbation theory and the Lanczos diagonalization method. The method is best suited to evaluating the extremal portion of the vibrational spectrum, but it can be adapted to target preselected regions of the spectrum. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：179 / 182

页数：4

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