Lavacchi L, Netz R R
Fachbereich Physik, Freie Universität Berlin, 14195 Berlin, Germany.
J Chem Phys. 2024 Sep 21;161(11). doi: 10.1063/5.0225742.
By simulation and asymptotic theory, we investigate the transition-path time of a one-dimensional finite-mass reaction coordinate crossing a double-well potential in the presence of non-Markovian friction. First, we consider single-exponential memory kernels and demonstrate that memory accelerates transition paths compared to the Markovian case, especially in the low-mass/high-friction limit. Then, we generalize to multi-exponential kernels and construct an asymptotic formula for the transition-path time that compares well with simulation data.
通过模拟和渐近理论,我们研究了在存在非马尔可夫摩擦的情况下,一维有限质量反应坐标穿越双阱势的过渡路径时间。首先,我们考虑单指数记忆核,并证明与马尔可夫情况相比,记忆加速了过渡路径,尤其是在低质量/高摩擦极限下。然后,我们将其推广到多指数核,并构建了一个与模拟数据比较良好的过渡路径时间的渐近公式。