Work

On decoherence in surface hopping: The nonadiabaticity threshold

Year: 2025

Type: article

Abstract: This study presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to overly strong coherence suppression. A simple and general solution to this problem is to restrict decoherence to regions of low nonadiabaticity, measured by the dimensionless Massey parameter. The same threshold values are suitable for a variety of systems, regardless of their size and absolute energy scale. When restricted to uncoupled regions, a Gaussian overlap decoherence correction consistently leads to more accurate populations than using no correction. The article also examines under what circumstances it is appropriate to decohere instantaneously.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0292954

Author: Johan E. Runeson

Institution: University of Freiburg

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,500

Funder: Alexander von Humboldt-Stiftung