Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

Journal of Chemical Physics

Volumn 144, Issue 5, 2016, Pages

  Kapil, V ^a   VandeVondele, J ^b   Ceriotti, M ^a  

^a EPFL   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BOLTZMANN EQUATION; COMPUTATION THEORY; COST REDUCTION; DIFFERENTIAL EQUATIONS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS;

ATOMISTIC SIMULATIONS; BOLTZMANN OPERATORS; COMPUTATIONAL COSTS; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC STRUCTURE THEORY; GENERALIZED LANGEVIN EQUATION; NUCLEAR QUANTUM EFFECTS; WAVE FUNCTION METHOD;

DENSITY FUNCTIONAL THEORY;

EID: 84957570460     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4941091     Document Type: Article

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