TY - JOUR
T1 - A Generalized Surface Hopping Algorithm to Model Nonadiabatic Dynamics near Metal Surfaces
T2 - The Case of Multiple Electronic Orbitals
AU - Dou, Wenjie
AU - Subotnik, Joseph E.
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/6/13
Y1 - 2017/6/13
N2 - For a molecule with multiple electronic orbitals and many nuclear degrees of freedom near a metal surface, there is a natural embedding of the quantum-classical Liouville equation inside a classical master equation (QCLE-CME) to model nonadiabatic dynamics (J. Chem. Phys. 2016, 145, 054102). In this paper, we propose a variety of surface hopping algorithms for solving such a QCLE-CME. We find that an augmented surface hopping (A-SH) algorithm works well for propagating such nonadiabatic dynamics (near a metal surface). We expect the present algorithm will be very useful for modeling electrochemical problems in the future.
AB - For a molecule with multiple electronic orbitals and many nuclear degrees of freedom near a metal surface, there is a natural embedding of the quantum-classical Liouville equation inside a classical master equation (QCLE-CME) to model nonadiabatic dynamics (J. Chem. Phys. 2016, 145, 054102). In this paper, we propose a variety of surface hopping algorithms for solving such a QCLE-CME. We find that an augmented surface hopping (A-SH) algorithm works well for propagating such nonadiabatic dynamics (near a metal surface). We expect the present algorithm will be very useful for modeling electrochemical problems in the future.
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U2 - 10.1021/acs.jctc.7b00094
DO - 10.1021/acs.jctc.7b00094
M3 - Article
C2 - 28467702
AN - SCOPUS:85020736428
SN - 1549-9618
VL - 13
SP - 2430
EP - 2439
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 6
ER -