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 language | American English |
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Pages (from-to) | 2643-2649 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry Letters |
Volume | 15 |
Issue number | 10 |
DOIs | |
State | Published - Mar 14 2024 |
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry