Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2493-2497

  Lee, Myung Won ^a   Levchenko, Sergey V ^a   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Diffusion Monte Carlo; Force calculation; Pulay's correction; Quantum Monte Carlo; Variational Monte Carlo

Indexed keywords

DIFFUSION; FORCE MEASUREMENT; MONTE CARLO METHODS; VARIATIONAL TECHNIQUES;

DIATOMIC MOLECULES; HELLMANN-FEYNMAN THEOREM; POLYATOMIC MOLECULES; PULAYS CORRECTIONS; QUANTUM MONTE CARLO CORRECTIONS; TRIATOMIC MOLECULES;

ATOMIC PHYSICS;

EID: 38849155929     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701537947     Document Type: Article

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