TY - JOUR

T1 - Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model

AU - Dou, Wenjie

AU - Nitzan, Abraham

AU - Subotnik, Joseph E.

N1 - Publisher Copyright:
© 2015 AIP Publishing LLC.

PY - 2015/2/28

Y1 - 2015/2/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84923886376&partnerID=8YFLogxK

U2 - 10.1063/1.4908034

DO - 10.1063/1.4908034

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AN - SCOPUS:84923886376

SN - 0021-9606

VL - 142

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

M1 - 084110

ER -