Revised self-consistent continuum solvation in electronic-structure calculations

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages

  Andreussi, Oliviero ^a,b   Dabo, Ismaila ^c   Marzari, Nicola ^b  

^a USA   (United States)

^b EPFL   (Switzerland)

^c UNIVERSITÉ PARIS EST   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BROKEN DOWN; CONTINUUM SOLVATION MODELS; DIRECT MAPPING; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC WAVE FUNCTIONS; ELECTROSTATIC ENERGIES; EXPERIMENTAL DATA; FUNCTIONAL FORMS; HIGH-DENSITY REGIONS; INDUCED POLARIZATION; ITERATIVE PROCEDURES; MEAN ABSOLUTE ERROR; MULTI-GRID ALGORITHMS; NUCLEAR CHARGES; POLARIZABLE CONTINUUM MODEL; SOLVATION ENERGY; SOLVATION MODELS; TWO PARAMETER;

CHEMICAL COMPOUNDS; CONTINUUM MECHANICS; HYDROGEN; POISSON EQUATION; SOLVENTS;

SOLVATION;

EID: 84857241835     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3676407     Document Type: Conference Paper

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