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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	713-720
Number of pages	8
Journal	Computer Physics Communications
Volume	175
Issue number	11-12
DOIs	https://doi.org/10.1016/j.cpc.2006.07.020
Publication status	Published - 15 Dec 2006
Externally published	Yes

Keywords

Ab initio
Crystal structure prediction
Evolutionary algorithm
Free energy

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10.1016/j.cpc.2006.07.020

Cite this

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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",

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

language = "English",

volume = "175",

pages = "713--720",

journal = "Computer Physics Communications",

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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

Abstract

Keywords

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