Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set

Computational Materials Science

Volumn 49, Issue 4 SUPPL., 2010, Pages

  Fan, Xiaofeng ^a   Bing, Dan ^a   Zhang, Jingyun ^a   Shen, Zexiang ^a   Kuo, Jer Lai ^a,b  

^a NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^b INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

Author keywords

Density functional methods; Phases of ice; Proton ordered structures

Indexed keywords

DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS;

DENSITY-FUNCTIONAL METHODS; ELECTROSTATIC COMPONENTS; EXCHANGE-CORRELATION FUNCTIONALS; FIRST PRINCIPLE METHOD; MULTIPOLAR EXPANSION; ORDERED STRUCTURES; PHASES OF ICES; PROTON ORDERED STRUCTURES;

ICE;

EID: 80054034619     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.04.004     Document Type: Conference Paper

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