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  A size-consistent multi-state mapping approach to surface hopping

Lawrence, J. E., Mannouch, J., & Richardson, J. O. (2024). A size-consistent multi-state mapping approach to surface hopping. The Journal of Chemical Physics, 160(24): 244112. doi:10.1063/5.0208575.

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244112_1_5.0208575.pdf (Verlagsversion), 7MB
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benzene-5d-diabatic-populations-diabatic-init.txt (Ergänzendes Material), 235KB
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Supplementary material: Text file containing diabatic populations with diabatic inititial conditions for benzene cation model
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externe Referenz:
https://arxiv.org/abs/2403.10627 (Preprint)
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https://doi.org/10.1063/5.0208575 (Verlagsversion)
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Urheber

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 Urheber:
Lawrence, J. E.1, 2, 3, Autor
Mannouch, J.4, 5, Autor           
Richardson, J. O.1, Autor
Affiliations:
1Department of Chemistry and Applied Biosciences, ETH Zurich, ou_persistent22              
2Simons Center for Computational Physical Chemistry, New York University, ou_persistent22              
3Department of Chemistry, New York University, ou_persistent22              
4Hamburg Center for Ultrafast Imaging, Universität Hamburg , ou_persistent22              
5Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

Inhalt

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Schlagwörter: Non-adiabatic molecular dynamics, Diabatic states, Surface hopping, Discrete variable representation, Ultrafast processes, Photochemistry, Quantum chemical dynamics, Density-matrix, Quantum decoherence, Spin-boson model
 Zusammenfassung: We develop a multi-state generalization of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat systems with more than two electronic states. It differs from previous approaches in that it is size consistent and rigorously recovers the original two-state MASH in the appropriate limits. We demonstrate the accuracy of the method by applying it to a series of model systems for which exact benchmark results are available, and we find that the method is well suited to the simulation of photochemical relaxation processes.

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Sprache(n): eng - English
 Datum: 2024-03-152024-06-052024-06-282024-06-21
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: arXiv: 2403.10627
DOI: 10.1063/5.0208575
 Art des Abschluß: -

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Projektinformation

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Projektname : The authors would like to thank Johan Runeson and David Manolopoulos for their comments on the first draft of this paper. J.E.L. was supported by an Independent Postdoctoral Fellowship at the Simons Center for Computational Physical Chemistry, under a grant from the Simons Foundation (839534, MT), and J.R.M. was supported by the Cluster of Excellence “CUI: Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG)—EXC 2056—Project ID 390715994.
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Quelle 1

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Titel: The Journal of Chemical Physics
  Kurztitel : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: - Band / Heft: 160 (24) Artikelnummer: 244112 Start- / Endseite: - Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226