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  Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping

Mannouch, J., & Kelly, A. (2024). Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping. The Journal of Physical Chemistry Letters, 15(22), 5814-5823. doi:10.1021/acs.jpclett.4c00535.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000F-57ED-5 Version Permalink: https://hdl.handle.net/21.11116/0000-000F-60F9-C
Genre: Journal Article

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Supporting Information: Necessary information to reproduce the surface hopping and AIMS results in the main text including details on the electronic structure and dynamics methods employed, choosing the initial conditions for the simulations, constructing the nuclear observables for the product yields, MOLPRO input and SHARC template files, the ground-state geometries and frequencies, a python script for computing the ethylene product yields
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© The Authors. Published by American Chemical Society
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https://arxiv.org/abs/2402.07299 (Preprint)
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 Creators:
Mannouch, J.1, 2, Author           
Kelly, A.1, 2, Author           
Affiliations:
1Hamburg Center for Ultrafast Imaging, Universität Hamburg, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first-principles electronic structure techniques, such simulations can be carried out in a practical manner using semiclassical trajectory-based methods or wave packet approaches. While all approaches applicable to first-principles simulations are necessarily approximate, it is commonly thought that wave packet approaches offer inherent advantages over their semiclassical counterparts in terms of accuracy and that this trait simply comes at a higher computational cost. Here we demonstrate that the mapping approach to surface hopping (MASH), a recently introduced trajectory-based nonadiabatic dynamics method, can be efficiently applied in tandem with ab initio electronic structure. Our results even suggest that MASH may provide more accurate results than on-the-fly wave packet techniques, all at a much lower computational cost.

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Language(s): eng - English
 Dates: 2024-05-072024-02-202024-05-092024-05-23
 Publication Status: Published online
 Pages: 10
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2402.07299
DOI: 10.1021/acs.jpclett.4c00535
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Project name : This work was supported by the Cluster of Excellence “CUI: Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG) – EXC 2056–project ID 390715994. We would also like to thank Basile Curchod and Lea Ibele for useful discussions. Open access funded by Max Planck Society.
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 15 (22) Sequence Number: - Start / End Page: 5814 - 5823 Identifier: ISSN: 1948-7185
CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185