Ab initio based polarizable force field generation and application to liquid silica and magnesia

Journal of Chemical Physics

Volumn 135, Issue 23, 2011, Pages

  Beck, Philipp ^a   Brommer, Peter ^a,b   Roth, Johannes ^a   Trebin, Hans Rainer ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ATOMIC INTERACTIONS; COMPUTATIONAL EFFORT; INDUCED DIPOLES; INTERATOMIC FORCES; LARGE-SCALE MOLECULAR DYNAMICS; LIQUID SILICA; METAL OXIDES; MICRO-STRUCTURAL; OXYGEN ATOM; PARAMETRIZATIONS; POLARIZABILITIES; POLARIZABLE FORCE FIELD; REALISTIC POTENTIALS; VIBRATIONAL PROPERTIES;

ELECTROSTATICS; LIQUIDS; MAGNESIA; MOLECULAR DYNAMICS; SILICA; SILICON COMPOUNDS;

COMPUTER SIMULATION;

EID: 84555202622     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3668603     Document Type: Article

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