Exact-Factorization-Based Surface Hopping without Velocity Adjustment

Lucien Dupuy, Anton Rikus, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

Abstract

While surface hopping has emerged as a powerful method for simulating non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliability. Here we propose a new scheme that eliminates these aspects by combining the nuclear equation from the quantum-trajectory surface-hopping approach with the electronic equation derived from the exact-factorization approach. The resulting method, denoted QTSH-XF, yields a surface-hopping method on firmer ground than previous and is shown to successfully capture dynamics in Tully models and in a linear vibronic coupling model of the photoexcited uracil cation.

Original languageAmerican English
Pages (from-to)2643-2649
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume15
Issue number10
DOIs
StatePublished - Mar 14 2024

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry

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