Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization

Journal of Chemical Physics

Volumn 118, Issue 16, 2003, Pages 7193-7201

  Casalegno, Mose ^a,b,c   Mella, Massimo ^a,c   Rappe, Andrew M ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

^c UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CALCULATIONS; CHEMICAL BONDS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; HAMILTONIANS; HYDROGEN; LITHIUM COMPOUNDS; MOLECULAR PHYSICS; MONTE CARLO METHODS; OPTIMIZATION;

DIFFUSION MONTE CARLO METHOD; HELLMANN-FEYNMAN THEOREM; QUANTUM MONTE CARLO METHOD;

QUANTUM THEORY;

EID: 0037723895     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1562605     Document Type: Article

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