A benchmark quantum monte carlo study of molecular crystal polymorphism: A challenging case for density-functional theory

ACS Symposium Series

Volumn 1094, Issue , 2012, Pages 101-117

  Watson, Mark A ^a   Hongo, Kenta ^a,b   Iitaka, Toshiaki ^c   Aspuru Guzik, Alán ^a  

^a HARVARD UNIVERSITY   (United States)

^b INSTITUTE OF STATISTICAL MATHEMATICS   (Japan)

^c RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR CRYSTALS;

CRYSTAL POLYMORPHISM; DIFFUSION MONTE CARLO METHOD; DISPERSION CORRECTION; DISPERSION INTERACTION; ORGANIC MOLECULAR CRYSTAL; QUANTUM MONTE CARLO STUDIES; RELATIVE STABILITIES; STATISTICAL UNCERTAINTY;

MONTE CARLO METHODS;

EID: 84905656302     PISSN: 00976156     EISSN: 19475918     Source Type: Book Series    
DOI: 10.1021/bk-2012-1094.ch009     Document Type: Conference Paper

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