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hybrid Monte Carlo and path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surfaceNakayama, Akira*; Taketsugu, Tetsuya*; Shiga, Motoyuki
Chemistry Letters, 38(10), p.976 - 977, 2009/10
Times Cited Count：6 Percentile：29.38(Chemistry, Multidisciplinary)Efficiency of the ab initio hybrid Monte Carlo and 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.
Motegi, Haruki*; Kakizaki, Akira*; Takayanagi, Toshiyuki*; Taketsugu, Yuriko*; Taketsugu, Tetsuya*; Shiga, Motoyuki
Chemical Physics, 354(1-3), p.38 - 43, 2008/12
Times Cited Count：12 Percentile：39.14(Chemistry, Physical)Path-integral molecular dynamics simulations have been performed to understand the quantum helium solvation structures in the He
BeO cluster. Our simulations show that one helium atom is strongly bound to BeO to form HeBeO and that the first solvation shell around the HeBeO complex includes roughly 12-14 helium atoms. The present simulations implies that the HeBeO complex could be experimentally detected in large helium clusters using the HENDI technique.
