A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

Journal of Chemical Physics

Volumn 136, Issue 22, 2012, Pages

  Wu, Jun ^a   Gygi, François ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION FUNCTIONALS; CORRELATION POTENTIAL; DENSITY FUNCTIONALS; DISPERSION INTERACTION; EQUILIBRIUM CELL; EQUILIBRIUM STRUCTURES; FUNCTIONALS; INTERACTION ENERGIES; KERNEL FUNCTION; LOGARITHMIC SINGULARITY; MONOCLINIC STRUCTURES; NONLOCAL; NUMERICAL APPROACHES; STRESS TENSORS; STRUCTURE CALCULATION; VAN DER WAALS;

BENZENE; CALCULATIONS; CRYSTAL STRUCTURE; HYDROGEN BONDS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

EID: 84865076299     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4727850     Document Type: Article

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