Relaxation of crystals with the quasi-Newton method

被引：2692

作者：

Pfrommer, BG ^{[1
]}

Cote, M ^{[1
]}

Louie, SG ^{[1
]}

Cohen, ML ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,DIV SCI MAT,BERKELEY,CA 94720

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 1997年 / 131卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1006/jcph.1996.5612

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure. The symmetry of the crystal structure is preserved during the relaxation. From the inverse of the Hessian matrix, elastic properties, and some optical phonon frequencies at the Brillouin zone center can be estimated. The efficiency of the method is demonstrated for silicon test systems. (C) 1997 Academic Press.

引用

页码：233 / 240

页数：8

共 26 条

[21] EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].

TROULLIER, N ;

MARTINS, JL .

PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006

[22]

Wallace D.C., 1972, THERMODYNAMICS CRYST

[23] CRYSTAL INSTABILITIES AT FINITE STRAIN [J].

WANG, JH ;

YIP, S ;

PHILLPOT, SR ;

WOLF, D .

PHYSICAL REVIEW LETTERS, 1993, 71 (25) :4182-4185

[24] ABINITIO MOLECULAR-DYNAMICS WITH VARIABLE CELL-SHAPE - APPLICATION TO MGSIO3 [J].

WENTZCOVITCH, RM ;

MARTINS, JL ;

PRICE, GD .

PHYSICAL REVIEW LETTERS, 1993, 70 (25) :3947-3950

[25] INVARIANT MOLECULAR-DYNAMICS APPROACH TO STRUCTURAL PHASE-TRANSITIONS [J].

WENTZCOVITCH, RM .

PHYSICAL REVIEW B, 1991, 44 (05) :2358-2361

[26] VALENCE-ELECTRON DENSITY IN SILICON UNDER HIGH-PRESSURE [J].

YIN, MT ;

COHEN, ML .

PHYSICAL REVIEW LETTERS, 1983, 50 (15) :1172-1172

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