USPEX-Evolutionary crystal structure prediction

Colin W. Glass; Artem R. Oganov; Nikolaus Hansen

doi:10.1016/j.cpc.2006.07.020

USPEX-Evolutionary crystal structure prediction

Colin W. Glass
, Artem R. Oganov
, Nikolaus Hansen

ETH Zurich
Moscow State University

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

1199 Citations (Scopus)

Résumé

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.

langue originale	Anglais
Pages (de - à)	713-720
Nombre de pages	8
journal	Computer Physics Communications
Volume	175
Numéro de publication	11-12
Les DOIs	https://doi.org/10.1016/j.cpc.2006.07.020
état	Publié - 15 déc. 2006
Modification externe	Oui

Accès au document

10.1016/j.cpc.2006.07.020

Contient cette citation

@article{e5d4d326f06c4f508ba8f81217702654,

title = "USPEX-Evolutionary crystal structure prediction",

abstract = "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.",

keywords = "Ab initio, Crystal structure prediction, Evolutionary algorithm, Free energy",

author = "Glass, \{Colin W.\} and Oganov, \{Artem R.\} and Nikolaus Hansen",

year = "2006",

month = dec,

day = "15",

doi = "10.1016/j.cpc.2006.07.020",

language = "English",

volume = "175",

pages = "713--720",

journal = "Computer Physics Communications",

issn = "0010-4655",

publisher = "Elsevier B.V.",

number = "11-12",

}

TY - JOUR

T1 - USPEX-Evolutionary crystal structure prediction

AU - Glass, Colin W.

AU - Oganov, Artem R.

AU - Hansen, Nikolaus

PY - 2006/12/15

Y1 - 2006/12/15

N2 - 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.

AB - 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.

KW - Ab initio

KW - Crystal structure prediction

KW - Evolutionary algorithm

KW - Free energy

U2 - 10.1016/j.cpc.2006.07.020

DO - 10.1016/j.cpc.2006.07.020

M3 - Article

AN - SCOPUS:33751191844

SN - 0010-4655

VL - 175

SP - 713

EP - 720

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 11-12

ER -

USPEX-Evolutionary crystal structure prediction

Résumé

Accès au document

Empreinte digitale

Contient cette citation