Correcting for dispersion interaction and beyond in density functional theory through force matching

Journal of Chemical Physics

Volumn 133, Issue 17, 2010, Pages

  Song, Yang ^a   Akin Ojo, Omololu ^a   Wang, Feng ^a  

^a Boston University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FORCE; CLUSTER ENERGY; DISPERSION INTERACTION; EXCHANGE-CORRELATION FUNCTIONALS; FORCE MATCHING; FORCE MATCHING METHODS; HARTREE-FOCK METHODS; HIGH QUALITY; HYDROGEN BOND INTERACTION; INTRAMOLECULAR POTENTIAL ENERGY; LENNARD JONES; QUALITY PREDICTION; VAN DER WAALS INTERACTIONS;

ATOMS; BINDING ENERGY; DISPERSIONS; HYDROGEN; HYDROGEN BONDS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

EID: 78650657053     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3503656     Document Type: Article

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