Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

Journal of Chemical Physics

Volumn 142, Issue 14, 2015, Pages

  Zen, Andrea ^a,b   Luo, Ye ^c,d   Mazzola, Guglielmo ^c,d   Guidoni, Leonardo ^a,e   Sorella, Sandro ^c,d  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c SISSA   (Italy)

^d IOM CNR LABORATORIO TASC   (Italy)

^e UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; EARTH (PLANET); LIQUIDS; MOLECULAR DYNAMICS; NEUTRON SCATTERING; OXYGEN; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION KINETICS; SUPERCOMPUTERS; WAVE FUNCTIONS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; COMPLEX CHEMICALS; LARGE-SCALE SUPERCOMPUTERS; MANY BODY WAVE FUNCTIONS; QUANTUM MONTE CARLO; QUANTUM MONTE CARLO METHODS; RADIAL DISTRIBUTION FUNCTIONS;

MONTE CARLO METHODS;

WATER;

CHEMISTRY; CONFORMATION; DIMERIZATION; MOLECULAR DYNAMICS; MONTE CARLO METHOD; QUANTUM THEORY;

DIMERIZATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; QUANTUM THEORY; WATER;

EID: 84928481663     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4917171     Document Type: Article

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