Crystal Structure Prediction Using Evolutionary Approach

Modern Methods of Crystal Structure Prediction

Volumn , Issue , 2010, Pages 147-180

  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

Ab initio; Crystal structure prediction; Density functional theory; Evolutionary algorithm; Free energy; Global optimization; Heredity operators; Lattice mutation; Partially ionic boron; Superconductors; Superhard materials; Transparent sodium; Universal Structure Predictor: Evolutionary Xtallography (USPEX)

Indexed keywords

EID: 84885989509     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527632831.ch7     Document Type: Chapter

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