Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model.
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.
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Wenjie
W
Dou
School of Chemistry, The Sackler Faculty of Science, Tel Aviv University, Tel Aviv 69978, Israel.
Abraham
A
Nitzan
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Joseph E
JE
Subotnik