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Kramers turnover: From energy diffusion to spatial diffusion using metadynamics
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DOI：10.1063/1.4944577.png)
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We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength using the recently proposed infrequent metadynamics approach [P. Tiwary and M. Parrinello, Phys. Rev. Lett. 111, 230602 (2013)]. We are interested in understanding how this approach for obtaining rate constants performs as the dynamics regime changes from energy diffusion to spatial diffusion. Reassuringly, we find that the approach works remarkably well for various coupling strengths in the strong coupling regime, and to some extent even in the weak coupling regime. (C) 2016 AIP Publishing LLC.
Keyword:
ISOMERIZATION DYNAMICS
DEPENDENT FRICTION
CONDENSED PHASES
SYSTEMS
TRANSITION
KINETICS
RATES
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3.1
论文数:
7.2W
被引数:
23.2W
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