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Implementation of quasiclassical mapping approaches for nonadiabatic molecular dynamics in the PySurf package

Year: 2025

Type: article

Abstract: Different trajectory-based methods for nonadiabatic molecular dynamics are implemented in the PySurf code. The methods can be seamlessly applied and compared on the same systems.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp01194a

Authors: David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar, Shirin Faraji

Institutions: Heinrich Heine University Düsseldorf, Heidelberg University, Leiden University, Donostia International Physics Center

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

OpenAlex ID: W4412588182

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