Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
(2009)
Journal Article
Richardson, J. O., & Althorpe, S. C. (2009). Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory. The Journal of Chemical Physics, 131(21), Article 214106. https://doi.org/10.1063/1.3267318
We demonstrate that the ring-polymer molecular dynamics (RPMD) method is equivalent to an automated and approximate implementation of the “Im F” version of semiclassical instanton theory when used to calculate reaction rates in the deep-tunneling reg... Read More about Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.