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Speed-up of ab initio hybrid Monte Carlo and ab Initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/56725

Title: Speed-up of ab initio hybrid Monte Carlo and ab Initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface
Authors: Nakayama, Akira Browse this author →KAKEN DB
Taketsugu, Tetsuya Browse this author →KAKEN DB
Shiga, Motoyuki Browse this author
Issue Date: 5-Oct-2009
Journal Title: Chemistry letters
Volume: 38
Issue: 10
Start Page: 976
End Page: 977
Publisher DOI: 10.1246/cl.2009.976
Abstract: Efficiency of the ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo methods is enhanced by employing an auxiliary potential energy surface that is used to update the system configuration via molecular dynamics scheme. As a simple illustration of this method, a dual-level approach is introduced where potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods.
Type: article (author version)
URI: http://hdl.handle.net/2115/56725
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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