Efficiency considerations in the construction of interpolated potential energy surfaces for the calculation of quantum observables by diffusion Monte Carlo

Journal of Chemical Physics

Volumn 121, Issue 20, 2004, Pages 9844-9854

  Crittenden, Deborah L ^a,b   Thompson, Keiran C ^a   Chebib, Mary ^b   Jordan, Meredith J T ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

FUNCTIONS; GROUND STATE; HYDROGEN BONDS; INTERPOLATION; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE; POTENTIAL ENERGY; PROTONS; QUANTUM THEORY; SURFACE CHEMISTRY;

MOLECULAR POTENTIAL ENERGY; NUCLEAR DELOCALIZATION; POTENTIAL ENERGY SURFACE (PES); RADIAL DISTRIBUTION FUNCTION;

MOLECULAR DYNAMICS;

EID: 10844266444     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1756580     Document Type: Article

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