Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

Computer Physics Communications

Volumn 185, Issue 3, 2014, Pages 818-825

  Sundararaman, Ravishankar ^a   Arias, T A ^a  

^a Cornell University   (United States)

Author keywords

Ab initio solvation; Classical density functional theory; Molecular liquids; Nonlinear dielectric response

Indexed keywords

AB INITIO; CONVERGENCE PROPERTIES; EQUILIBRIUM PROPERTIES; FIRST-PRINCIPLES STUDY; INHOMOGENEOUS FLUIDS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LIQUIDS; NONLINEAR DIELECTRIC RESPONSE; ENERGY FUNCTIONALS; LIQUID WATER; MOLECULAR FLUID;

DIELECTRIC DEVICES; DIELECTRIC LIQUIDS; FLUIDS; FREE ENERGY; ITERATIVE METHODS; MOLECULAR DYNAMICS; MONTE CARLO METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 84893789339     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.11.013     Document Type: Article

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