How to predict very large and complex crystal structures

Computer Physics Communications

Volumn 181, Issue 9, 2010, Pages 1623-1632

  Lyakhov, Andriy O ^a   Oganov, Artem R ^a,b   Valle, Mario ^c  

^a STONY BROOK UNIVERSITY   (United States)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c Centro Svizzero Di Calcolo Scientifico   (Switzerland)

Author keywords

Crystal structure prediction; Evolutionary algorithms; Fingerprint function; Genetic algorithms; Genetic drift; Global optimization; Order parameter

Indexed keywords

CRYSTAL STRUCTURE PREDICTION; FINGERPRINT FUNCTION; GENETIC DRIFT; GENETIC DRIFTS; ORDER PARAMETER;

ATOMS; FORECASTING; GENETIC ALGORITHMS; GLOBAL OPTIMIZATION; GROUND STATE; MATHEMATICAL OPERATORS; OPTIMIZATION; PARAMETER ESTIMATION;

CRYSTAL STRUCTURE;

EID: 77955307573     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.06.007     Document Type: Article

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