USPEX - Evolutionary crystal structure prediction

被引：1014

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

共 24 条

[1] EVOLUTIONARY PROGRAMMING TECHNIQUES FOR PREDICTING INORGANIC CRYSTAL-STRUCTURES
BUSH, TS
CATLOW, CRA
BATTLE, PD
[J]. JOURNAL OF MATERIALS CHEMISTRY, 1995, 5 (08) : 1269 - 1272
[2] A third blind test of crystal structure prediction
Day, GM
Motherwell, WDS
Ammon, HL
Boerrigter, SXM
Della Valle, RG
Venuti, E
Dzyabchenko, A
Dunitz, JD
Schweizer, B
van Eijck, BP
Erk, P
Facelli, JC
Bazterra, VE
Ferraro, MB
Hofmann, DWM
Leusen, FJJ
Liang, C
Pantelides, CC
Karamertzanis, PG
Price, SL
Lewis, TC
Nowell, H
Torrisi, A
Scheraga, HA
Arnautova, YA
Schmidt, MU
Verwer, P
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2005, 61 : 511 - 527
[3] MOLECULAR-GEOMETRY OPTIMIZATION WITH A GENETIC ALGORITHM
DEAVEN, DM
HO, KM
[J]. PHYSICAL REVIEW LETTERS, 1995, 75 (02) : 288 - 291
[4] Fogel Z. Michalewicz. D.B., 2004, SOLVE IT MODERN HEUR
[5] Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
Goedecker, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (21) : 9911 - 9917
[6] Combined electronic structure and evolutionary search approach to materials design -: art. no. 255506
Jóhannesson, GH
Bligaard, T
Ruban, AV
Skriver, HL
Jacobsen, KW
Norskov, JK
[J]. PHYSICAL REVIEW LETTERS, 2002, 88 (25) : 2555061 - 2555065
[7] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[8] CRYSTALS FROM 1ST PRINCIPLES
MADDOX, J
[J]. NATURE, 1988, 335 (6187) : 201 - 201
[9] Predicting crystal structures:: The Parrinello-Rahman method revisited -: art. no. 075503
Martonák, R
Laio, A
Parrinello, M
[J]. PHYSICAL REVIEW LETTERS, 2003, 90 (07) : 4
[10] Simulation of structural phase transitions by metadynamics
Martonák, R
Laio, A
Bernasconi, M
Ceriani, C
Raiteri, P
Zipoli, F
Parrinello, M
[J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6): : 489 - 498

← 1 2 3 →