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

Crittenden, Deborah L.; Thompson, Keiran C.; Chebib, Mary; Jordan, Meredith J. T.


A modified Shepard interpolation scheme is used to construct global potential energy surfaces (PES) in order to calculate quantum observables--vibrationally averaged internal coordinates, fully anharmonic zero-point energies and nuclear radial distribution functions--for a prototypical loosely bound molecular system, the water dimer. The efficiency of PES construction is examined with respect to (a) the method used to sample configurational space, (b) the method used to choose which points to...[Show more]

CollectionsANU Research Publications
Date published: 2004-11-22
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1756580


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