Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics-Reference-Cited by-同舟云学术

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

Published:2020-05-06 Issue:10 Volume:11 Page:3955-3961
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Peters Laurens D. M.¹,Kussmann Jörg¹^ORCID,Ochsenfeld Christian¹²^ORCID

Affiliation:

1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany

2. Max Planck Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany

Funder

Deutsche Forschungsgemeinschaft

H2020 Marie Sklodowska-Curie Actions

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00320

Reference81 articles.

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3. Recent Progress in Surface Hopping: 2011–2015

4. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

5. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

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