Structure prediction and its applications in computational materials design

Qiang Zhu, Artem R. Oganov, Qingfeng Zeng, Xiangfeng Zhou

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

3 Citations (Scopus)


Structure prediction has proved to be a powerful tool in computational design of materials. This review summarized principles of global optimization methods applied to structure prediction. We introduced the USPEX method based on evolutionary algorithms as a tool for structure prediction. In particular, we discussed its recent progress in search for new materials with variable stoichiometry and optimal physical properties, and its extension to various low-dimensional systems.

Original languageEnglish
Title of host publicationChemical Modelling
EditorsJan-Ole Joswig, Michael Springborg
PublisherRoyal Society of Chemistry
Number of pages30
ISBN (Electronic)9781782621157
Publication statusPublished - 2016
Externally publishedYes

Publication series

NameChemical Modelling
ISSN (Print)1472-0965
ISSN (Electronic)1472-0973


Dive into the research topics of 'Structure prediction and its applications in computational materials design'. Together they form a unique fingerprint.

Cite this