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What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F23%3A43928093" target="_blank" >RIV/60461373:22340/23:43928093 - isvavai.cz</a>

  • Result on the web

    <a href="https://pubs.acs.org/doi/10.1021/acs.jctc.3c00908" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.3c00908</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.jctc.3c00908" target="_blank" >10.1021/acs.jctc.3c00908</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm

  • Original language description

    The field of nonadiabatic dynamics has matured over the last decade with a range of algorithms and electronic structure methods available at the moment. While the community currently focuses more on developing and benchmarking new nonadiabatic dynamics algorithms, the underlying electronic structure controls the outcome of nonadiabatic simulations. Yet, the electronic-structure sensitivity analysis is typically neglected. In this work, we present a sensitivity analysis of the nonadiabatic dynamics of cyclopropanone to electronic structure methods and nonadiabatic dynamics algorithms. In particular, we compare wave function-based CASSCF, FOMO-CASCI, MS- and XMS-CASPT2, density-functional REKS, and semiempirical MRCI-OM3 electronic structure methods with the Landau-Zener surface hopping, fewest switches surface hopping, and ab initio multiple spawning with informed stochastic selection algorithms. The results clearly demonstrate that the electronic structure choice significantly influences the accuracy of nonadiabatic dynamics for cyclopropanone even when the potential energy surfaces exhibit qualitative and quantitative similarities. Thus, selecting the electronic structure solely on the basis of the mapping of potential energy surfaces can be misleading. Conversely, we observe no discernible differences in the performance of the nonadiabatic dynamics algorithms across the various methods. Based on the above results, we discuss the present-day practice in computational photodynamics. © 2023 The Authors. Published by 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/GA23-07066S" target="_blank" >GA23-07066S: Time-dependent simulations for time-resolved electronic spectroscopies</a><br>

  • Continuities

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

Others

  • Publication year

    2023

  • 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

    1549-9626

  • Volume of the periodical

    19

  • Issue of the periodical within the volume

    22

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    12

  • Pages from-to

    8273-8284

  • UT code for WoS article

    001110620500001

  • EID of the result in the Scopus database

    2-s2.0-85177999703