Mean-Field Ring Polymer Rates Using a Population Dividing Surface

Autor: London, Nathan, Bu, Siyu, Johnson, Britta Ann, Ananth, Nandini

Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction accurately

Externí odkaz: http://arxiv.org/abs/2405.04613

Mean-Field Ring Polymer Rates Using a Population Dividing Surface.

Autor: London N; Department of Chemistry, Cornell University, Ithaca, New York 14853, United States., Bu S; Department of Chemistry, Cornell University, Ithaca, New York 14853, United States., Johnson B; Department of Chemistry, Cornell University, Ithaca, New York 14853, United States., Ananth N; Department of Chemistry, Cornell University, Ithaca, New York 14853, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Jul 18; Vol. 128 (28), pp. 5730-5739. Date of Electronic Publication: 2024 Jul 08.