Non-empirical weighted Langevin mechanics for the potential escape problem: Parallel algorithm and application to the Argon clusters

Recently a non-empirical stochastic walker algorithm has been developed to search for the minimum-energy escape paths (MEP) from the minima of the potential surface (Akashi and Nagornov, 2018). This algorithm is novel in that it tracks the MEP monotonically and does not use the whole Hessian matrix...

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Bibliographic Details
Published in:	Physica A Vol. 528; p. 121481
Main Authors:	Nagornov, Yuri S., Akashi, Ryosuke
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 15.08.2019
Subjects:	Argon cluster Hyperdynamics Minimum-energy escape paths Non-empirical scheme Parallel implementation Potential surface Reaction paths Stochastic algorithm Non-empirical scheme Minimum-energy escape paths Parallel implementation Potential surface Hyperdynamics Stochastic algorithm Argon cluster Reaction paths
ISSN:	0378-4371, 1873-2119
Online Access:	Get full text
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