Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

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Authors: Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld

Journal title: The Journal of Physical Chemistry Letters

Journal number: 11/10

Journal publisher: American Chemical Society

Published year: 2020

Published pages: 3955-3961

DOI identifier: 10.1021/acs.jpclett.0c00320

ISSN: 1948-7185