title: Kramers turnover: From energy diffusion to spatial diffusion using metadynamics.
abstract: 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.
authors.affiliation: Department of Chemistry, Columbia University, New York, New York 10027, USA.
authors.forename: Pratyush
authors.initials: P
authors.lastname: Tiwary
authors.affiliation: Department of Chemistry, Columbia University, New York, New York 10027, USA.
authors.forename: B J
authors.initials: BJ
authors.lastname: Berne
mesh_terms: D017276:Friction; D008962:Models, Theoretical; D055471:Thermal Diffusion