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PySurf - A Framework for Database Accelerated Direct Dynamics

preprint
submitted on 27.10.2020, 08:07 and posted on 28.10.2020, 12:06 by Shirin Faraji, Johannes Ehrmaier, Maximilian Menger

Here, PySurf is introduced as an innovative code framework, which is specifically designed for rapid prototyping and development tasks for data-science applications in computational chemistry. To illustrate the potential of the framework, a code for nonadiabatic surface-hopping simulations based on the Landau-Zener algorithm is presented here. The results reveal the degree of sophistication, which can be achieved by the database accelerated energy-only surface-hopping simulations being competitive to commonly used semi-classical approaches.

History

Email Address of Submitting Author

s.s.faraji@rug.nl

Institution

University of Groningen

Country

Netherlands

ORCID For Submitting Author

0000-0002-6421-4599

Declaration of Conflict of Interest

No conflict of interest

Licence

Exports