Crystal structure prediction and its application in earth and materials sciences

Qiang Zhu, Artem R. Oganov, Xiang Feng Zhou

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


Evolutionary algorithms, based on physically motivated forms of variation operators and local optimization, proved to be a powerful approach in determining the crystal structure of materials. This review summarized the recent progress of the USPEX method as a tool for crystal structure prediction. In particular, we highlight the methodology in (1) prediction of molecular crystal structures and (2) variable-composition structure predictions, and their applications to a series of systems, including Mg(BH4)2, Xe-O, Mg-O compounds, etc. We demonstrate that this method has a wide field of applications in both computational materials design and studies of matter at extreme conditions.

Original languageEnglish
Pages (from-to)223-256
Number of pages34
JournalTopics in Current Chemistry
Publication statusPublished - 15 Feb 2014
Externally publishedYes


  • Ab initio simulations
  • Crystal structure prediction
  • Density functional theory
  • High pressure  Novel compounds
  • Molecular crystals
  • Variable composition


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