A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit

The Journal of Chemical Physics
Wenjie Dou, Joseph E Subotnik

Abstract

A broadened classical master equation (BCME) is proposed for modeling nonadiabatic dynamics for molecules near metal surfaces over a wide range of parameter values and with arbitrary initial conditions. Compared with a standard classical master equation-which is valid in the limit of weak molecule-metal couplings-this BCME should be valid for both weak and strong molecule-metal couplings. (The BCME can be mapped to a Fokker-Planck equation that captures level broadening correctly.) Finally, our BCME can be solved with a simple surface hopping algorithm; numerical tests of equilibrium and dynamical observables look very promising.

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Aug 10, 2015·The Journal of Chemical Physics·Wenjie DouJoseph E Subotnik
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Citations

Aug 9, 2016·The Journal of Chemical Physics·Wenjie Dou, Joseph E Subotnik
Apr 4, 2018·Physical Chemistry Chemical Physics : PCCP·Alec J Coffman, Joseph E Subotnik
Dec 17, 2017·The Journal of Chemical Physics·Gaohan MiaoJoseph Subotnik
Jun 25, 2018·The Journal of Chemical Physics·Wenjie Dou, Joseph E Subotnik
Feb 18, 2020·The Journal of Chemical Physics·Zuxin JinJoseph E Subotnik
Jun 24, 2020·The Journal of Chemical Physics·Alec J CoffmanJoseph E Subotnik
Jul 12, 2017·Physical Review Letters·Reinhard J MaurerJohn C Tully
May 10, 2017·The Journal of Chemical Physics·Wenjun Ouyang, Joseph E Subotnik
Jan 30, 2021·Journal of Chemical Theory and Computation·Zuxin Jin, Joseph E Subotnik
Jan 10, 2020·The Journal of Physical Chemistry. a·Wenjie Dou, Joseph E Subotnik

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