Crossing Classified and Corrected Fewest Switches Surface Hopping

The Journal of Physical Chemistry Letters
Jing QiuLinjun Wang

Abstract

In the traditional fewest switches surface hopping (FSSH), trivial crossings between uncoupled or weakly coupled states have highly peaked nonadiabatic couplings and thus are difficult to deal with in the preferred, adiabatic representation. Here, we classify surface crossings into four general types and propose a parameter-free crossing corrected FSSH (CC-FSSH) algorithm, which could treat multiple trivial crossings within a time interval. As examples, Holstein Hamiltonians with different parameters are adopted to mimic electron dynamics in tens to hundreds of molecules, which suffer from severe trivial crossing problems. Using existed surface hopping approaches as references, we show that CC-FSSH exhibits significantly fast time interval convergence and weak system size dependence. In all cases, a reliable description is achieved with a large time interval of 1 fs. With a simple formalism and the ability to describe complex surface crossings, CC-FSSH could potentially simulate general nonadiabatic dynamics in nanoscale materials with a high efficiency.

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Citations

Oct 30, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Brendan Smith, Alexey V Akimov
Feb 1, 2020·Journal of Computational Chemistry·Marco Campetella, Juan Sanz García
Jan 16, 2021·Journal of Chemical Theory and Computation·Brendan SmithAlexey V Akimov
Nov 13, 2020·The Journal of Physical Chemistry Letters·Weibin ChuOleg V Prezhdo
Jun 28, 2019·The Journal of Physical Chemistry Letters·Wei LiOleg V Prezhdo
Jan 25, 2019·The Journal of Physical Chemistry Letters·Jing QiuLinjun Wang
Aug 21, 2021·The Journal of Physical Chemistry Letters·Suryoday ProdhanDavid Beljonne
Sep 18, 2020·The Journal of Physical Chemistry Letters·Jiabo Xu, Linjun Wang
Oct 6, 2018·The Journal of Physical Chemistry Letters·Alexey V Akimov
May 1, 2019·Journal of Chemical Theory and Computation·Marin SapunarNadja Došlić
Jul 22, 2020·The Journal of Physical Chemistry Letters·Suryoday ProdhanDavid Beljonne
Jul 23, 2020·The Journal of Physical Chemistry Letters·Kai ChengShengbai Zhang
Jan 12, 2021·The Journal of Physical Chemistry Letters·Story Temen, Alexey V Akimov
Dec 17, 2021·The Journal of Physical Chemistry Letters·Alexey V Akimov

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