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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Veröffentlicht in:	Physica A Jg. 528; S. 121481
Hauptverfasser:	Nagornov, Yuri S., Akashi, Ryosuke
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 15.08.2019
Schlagworte:	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-Zugang:	Volltext
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