USPEX-Evolutionary crystal structure prediction

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

Research output: Contribution to journalArticlepeer-review

782 Citations (Scopus)

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 languageEnglish
Pages (from-to)713-720
Number of pages8
JournalComputer Physics Communications
Volume175
Issue number11-12
DOIs
Publication statusPublished - 15 Dec 2006
Externally publishedYes

Keywords

  • Ab initio
  • Crystal structure prediction
  • Evolutionary algorithm
  • Free energy

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