USPEX - Evolutionary crystal structure prediction

被引：1057

作者：

Glass, Colin W. ^{[1
]}

Oganov, Artem R.

Hansen, Nikolaus

机构：

[1] ETH, Dept Mat, Crystallog Lab, CH-8093 Zurich, Switzerland

[2] Moscow MV Lomonosov State Univ, Dept Geol, Moscow 119899, Russia

[3] ETH, Inst Computat Sci, CoLab Computat Lab, CH-8092 Zurich, Switzerland

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2006年 / 175卷 / 11-12期

关键词：

crystal structure prediction; evolutionary algorithm; Ab initio; free energy;

D O I：

10.1016/j.cpc.2006.07.020

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm-USPEX (Universal Structure Predictor: Evolutionary Xtallography). Starting from chemical composition we have tested USPEX on numerous systems (with up to 80 atoms in the unit cell) for which the stable structure is known and have observed a success rate of nearly 100%, simultaneously finding large sets of competitive metastable structures. Here focus is on implementation and discussion of our method. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：713 / 720

页数：8

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