Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Izvekov, Sergei ^a   Swanson, Jessica M J ^b  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS SIMULATION; ATOM-ATOM INTERACTION; ATOMIC PARTIAL CHARGES; BONDED INTERACTIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CONDENSED PHASE; COULOMBIC INTERACTIONS; DENSITY FUNCTIONALS; DYNAMIC PROPERTY; EFFECTIVE INTERACTIONS; EFFECTIVE POTENTIALS; ELECTROSTATIC COMPONENTS; EMPIRICAL POTENTIALS; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; HYDROGEN BONDINGS; LIQUID WATER; NONBONDED INTERACTION; RADIAL DISTRIBUTION FUNCTIONS; SHORT-RANGED INTERACTION; SIGNIFICANT IMPACTS; SIMULATION RESULT; SLOW DYNAMICS; WATER MODELS;

ATOMS; DISTRIBUTION FUNCTIONS; HYDROGEN BONDS; IMAGE MATCHING; MOLECULAR DYNAMICS; SYSTEMATIC ERRORS;

DENSITY FUNCTIONAL THEORY;

EID: 79957596842     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3591374     Document Type: Article

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