Efficient computation of the dispersion interaction with density-functional theory

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 79, Issue 4, 2009, Pages

  Kong, Jing ^a   Gan, Zhengting ^a   Proynov, Emil ^a   Freindorf, Marek ^b   Furlani, Thomas R ^b  

^a Q Chem Inc   (United States)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; ATOMIC MOVEMENTS; DENSITY FUNCTIONALS; DENSITY MATRIX; DFT CALCULATION; DISPERSION INTERACTION; DISPERSION MODELS; DISSOCIATION ENERGIES; EFFICIENT COMPUTATION; ELECTRONIC PARTS; ENTHALPIES OF FORMATION; GLYCINE PEPTIDES; GRADIENT CALCULATIONS; GRADIENT FORMULAS; OPTIMAL GEOMETRY; QUALITATIVE DIFFERENCES; SECOND ORDERS; SELF-CONSISTENT FIELD;

AMINES; AMINO ACIDS; DISPERSIONS; ELECTROMAGNETIC DISPERSION; HAMILTONIANS; PARAFFINS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 66049159363     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.79.042510     Document Type: Article

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