Abstract

The system-bath model is a useful technique for studying a system that is coupled to its environment, such as a bath of phonons coupled to an adsorbate on a surface in molecule-surface scattering. Matsubara dynamics [1] is a theory for calculating nuclear quantum dynamics in which quantum effects are contained within the statistics while the dynamics evolve classically. Rate constants for the passage over the barrier in a double well potential have been calculated using the recently developed Matsubara Berkowitz approach [2] in which the effect of a bath coupled to the system is included implicitly in the dynamics of the system. This method also goes some way to tackling the sign problem associated with Matsubara dynamics.

[1] T. J. H. Hele, M. J. Willatt, A. Muolo, and S. C. Althorpe, J. Chem. Phys. 142, 134103 (2015) [2] A. Prada, E. S. Pós, and S. C. Althorpe, arXiv:2211.02042v2 (2022)