Ab initio molecular dynamics using hybrid density functionals

Journal of Chemical Physics

Volumn 128, Issue 21, 2008, Pages

  Guidon, Manuel ^a   Schiffmann, Florian ^a   Hutter, Jürg ^a   Vandevondele, Joost ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL EFFICIENCY; COMPUTATIONAL METHODS; DYNAMIC PROGRAMMING; DYNAMICAL SYSTEMS; FUNCTIONS; INTEGRAL EQUATIONS; LEAD; LIQUID PHASE EPITAXY; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; NANOFLUIDICS; QUANTUM CHEMISTRY;

AB INITIO MOLECULAR DYNAMICS (AIMD); AB INITIO MOLECULAR DYNAMICS (AIMD) SIMULATION; AMERICAN INSTITUTE OF PHYSICS (AIP); BASIS FUNCTIONS; COMPRESSION TECHNIQUES; COMPUTATIONAL COSTS; CONDENSED PHASE; CORE CALCULATIONS; DENSITY FUNCTIONALS; DYNAMIC LOAD BALANCING SCHEMES; EXTENSIVE SIMULATIONS; FUNCTIONALS; GAUSSIAN BASIS FUNCTIONS; HARTREE-FOCK EXCHANGES; HYBRID FUNCTIONALS; INTEGRAL EVALUATION; LINEAR SCALING; LIQUID WATER; MULTIPLE TIME STEP (MTS); PARALLEL IMPLEMENTATIONS; PICOSECONDS; PRESCREENING; SIZED SYSTEMS; TIME SAVINGS;

DYNAMICS;

EID: 44849103041     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2931945     Document Type: Article

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