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Pragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem Crossing

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43920932" target="_blank" >RIV/60461373:22340/20:43920932 - isvavai.cz</a>

  • Result on the web

    <a href="https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00512" target="_blank" >https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00512</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.jctc.0c00512" target="_blank" >10.1021/acs.jctc.0c00512</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Pragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem Crossing

  • Original language description

    Ab initio excited state photodynamical simulations have entered the mainstream in the past two decades, bringing techniques of various sophistication and computational requirements for the description of nonadiabatic transitions. We explore in this work the performance of the recently reformulated Landau-Zener surface hopping (LZSH) approach and extend it for the simultaneous treatment of internal conversion and intersystem crossing events. We studied photochemical reactions of four model molecules (cyclopropanone, methaniminium cation, cytosine, and thiophene). The calculated quantities are generally in excellent agreement with the corresponding fewest switches surface hopping simulations. Furthermore, the algorithm proved to be significantly more stable and more computationally efficient. LZSH also puts fewer constraints on the electronic structure theory as the nonadiabatic couplings are not needed. We argue that the accuracy of photodynamical simulations is in practice dominated by the electronic structure theory, and it is, therefore, legitimate to use the simplest and the most efficient technique for the treatment of nonadiabatic transitions. Copyright © 2020 American Chemical Society.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    <a href="/en/project/GA20-15825S" target="_blank" >GA20-15825S: Towards Accurate Computational Spectroscopy: Merging Quantum Mechanics with Statistical Techniques</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2020

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Chemical Theory and Computation

  • ISSN

    1549-9618

  • e-ISSN

  • Volume of the periodical

    16

  • Issue of the periodical within the volume

    9

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    12

  • Pages from-to

    5809-5820

  • UT code for WoS article

    000570012000030

  • EID of the result in the Scopus database

    2-s2.0-85090507192