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Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface

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Title: Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface
Authors: Nakayama, Akira Browse this author →KAKEN DB
Seki, Nanami Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 13-Jan-2009
Journal Title: Journal of chemical physics
Volume: 130
Issue: 2
Start Page: 024107-1
End Page: 024107-10
Publisher DOI: 10.1063/1.3055910
PMID: 19154019
Abstract: An approach is developed to enhance sampling for ab initioMonte Carlo and ab initio path integral Monte Carlo calculations of molecular clusters by utilizing an approximate potential as a guide to move in the configuration space more efficiently. The interpolatedpotential energy obtained by the moving least-squares method is used as an approximate potential, and this scheme is applied to a water molecule and small protonated water clusters (H3O+,H5O2+). It is found that the statistical errors are reduced by almost a factor of 3 in most calculations, which translates into a reduction in the computational cost by an order of magnitude. We also provide an automatic scheme where the ab initio data obtained during the simulation is added to the reference data set of interpolation dynamically, which further speeds up the convergence.
Rights: Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 130, 024107 (2009) and may be found at http://dx.doi.org/10.1063/1.3055910.
Type: article
URI: http://hdl.handle.net/2115/56631
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 中山 哲

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