Van der Waals density functional calculations of binding in molecular crystals

Computer Physics Communications

Volumn 182, Issue 9, 2011, Pages 1800-1804

  Berland, Kristian ^a   Borck, Øyvind ^b   Hyldgaard, Per ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

C60; Cage molecules; Density functional theory; Graphite; Molecular crystals; vdW DF

Indexed keywords

C60; CAGE MOLECULES; COMPUTATIONAL TOOLS; DENSITY FUNCTIONALS; EXTENDED SYSTEMS; FIRST-PRINCIPLES; HEXAMINES; NONLOCAL; PAIR POTENTIAL; PARALLEL IMPLEMENTATIONS; REAL-SPACE; VAN DER WAALS; VDW-DF;

COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; GRAPHITE; MOLECULAR CRYSTALS;

VAN DER WAALS FORCES;

EID: 79958086084     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.12.025     Document Type: Article

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