Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model

The Journal of Chemical Physics
Wenjie DouJoseph E Subotnik

Abstract

We investigate a simple surface hopping (SH) approach for modeling a single impurity level coupled to a single phonon and an electronic (metal) bath (i.e., the Anderson-Holstein model). The phonon degree of freedom is treated classically with motion along--and hops between--diabatic potential energy surfaces. The hopping rate is determined by the dynamics of the electronic bath (which are treated implicitly). For the case of one electronic bath, in the limit of small coupling to the bath, SH recovers phonon relaxation to thermal equilibrium and yields the correct impurity electron population (as compared with numerical renormalization group). For the case of out of equilibrium dynamics, SH current-voltage (I-V) curve is compared with the quantum master equation (QME) over a range of parameters, spanning the quantum region to the classical region. In the limit of large temperature, SH and QME agree. Furthermore, we can show that, in the limit of low temperature, the QME agrees with real-time path integral calculations. As such, the simple procedure described here should be useful in many other contexts.

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Citations

Feb 22, 2016·The Journal of Chemical Physics·Bijay Kumar Agarwalla, Dvira Segal
Nov 22, 2015·The Journal of Physical Chemistry Letters·Michael Galperin, Abraham Nitzan
Aug 10, 2015·The Journal of Chemical Physics·Wenjie DouJoseph E Subotnik
Jun 22, 2015·The Journal of Chemical Physics·Wenjie DouJoseph E Subotnik
Mar 3, 2015·The Journal of Chemical Physics·Wenjun OuyangJoseph E Subotnik
May 25, 2016·Annual Review of Physical Chemistry·Joseph E SubotnikNicole Bellonzi
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
Oct 30, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Brendan Smith, Alexey V Akimov
May 10, 2017·The Journal of Chemical Physics·Wenjun Ouyang, Joseph E Subotnik
Jan 18, 2018·Physical Review Letters·Wenjie DouJoseph E Subotnik
Sep 24, 2020·The Journal of Chemical Physics·Michael P Esch, Benjamin G Levine
Jun 24, 2020·The Journal of Chemical Physics·Michael P Esch, Benjamin G Levine
Jun 25, 2018·The Journal of Chemical Physics·Wenjie Dou, 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
Jul 26, 2019·The Journal of Physical Chemistry Letters·Dmitry A Fedorov, Benjamin G Levine

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