Density-functional-based molecular-dynamics simulations of molten salts

Journal of Chemical Physics

Volumn 123, Issue 13, 2005, Pages

  Hazebroucq, Sandrine ^a,b   Picard, Ǵrard S ^a   Adamo, Carlo ^a   Heine, Thomas ^b   Gemming, Sibylle ^b   Seifert, Gotthard ^b  

^a PSL RESEARCH UNIVERSITY   (France)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL FORCE-FIELD; DENSITY-FUNCTIONAL-BASED TIGHT-BINDING (DFTB) MODEL; DIFFUSION COEFFICIENTS; STRUCTURAL PARAMETERS;

COMPUTER SIMULATION; DIFFUSION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

SODIUM CHLORIDE;

EID: 26444470432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2038888     Document Type: Article

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