Density Functional Perturbation Theory within the Projector Augmented-Waves Method: A Few Benchmarks for Molecules and Solids

被引：1

作者：

Dal Corso, Andrea ^{[1
]}

Paulatto, Lorenzo ^{[2
]}

机构：

[1] SISSA, Via Beirut 2-4, I-34151 Trieste, Italy

[2] CNR DEMOCRITOS Trieste, Trieste, Italy

来源：

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009) | 2012年 / 1504卷

关键词：

Molecular Vibrations; Phonons; DFPT; pseudopotential methods; GENERALIZED GRADIENT APPROXIMATION; PHONON DISPERSIONS; PSEUDOPOTENTIALS; PERFORMANCE; SILICON;

D O I：

10.1063/1.4771849

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Density functional perturbation theory, implemented within the projector augmented-wave method, is applied to a set of molecules (N-2, O-2, F-2, CO, H2O, BF3, and SiF4) and to two solids (Si, GaAs). The results are compared to those obtained by the ultrasoft pseudopotential method. For the present systems, the two methods give similar vibrational frequencies, with differences below a few cm(-1).

引用

页码：932 / 935

页数：4

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