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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

  1. 1.
    SYSNO ASEP0562533
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleNewton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
    Author(s) Barbatti, M. (ed. FR)
    Bondanza, M. (IT)
    Crespo-Otero, R. (DE)
    Demoulin, B. (FR)
    Dral, P. O. (CN)
    Granucci, G. (IT)
    Kossoski, F. (FR)
    Lischka, H. (US)
    Mennucci, B. (IT)
    Mukherjee, S. (FR)
    Pederzoli, Marek (UFCH-W) ORCID, RID
    Persico, M. (IT)
    Pinheiro Jr., M. (FR)
    Pittner, Jiří (UFCH-W) RID, ORCID
    Plasser, F. (GB)
    Gil, E. S. (IT)
    Stojanović, L. (GB)
    Source TitleJournal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
    Roč. 18, č. 11 (2022), s. 6851-6865
    Number of pages15 s.
    Languageeng - English
    CountryUS - United States
    KeywordsNewton-X platform ; nuclear ensembles ; computational chemistry
    Subject RIVCF - Physical ; Theoretical Chemistry
    OECD categoryPhysical chemistry
    R&D ProjectsGA19-06860S GA ČR - Czech Science Foundation (CSF)
    Method of publishingOpen access
    Institutional supportUFCH-W - RVO:61388955
    UT WOS000883681300001
    EID SCOPUS85139566036
    DOI10.1021/acs.jctc.2c00804
    AnnotationNewton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistry for photophysical and photochemical investigations. This paper describes the main features of these methods and how they are implemented in Newton-X. It emphasizes the newest developments, including zero-point-energy leakage correction, dynamics on complex-valued potential energy surfaces, dynamics induced by incoherent light, dynamics based on machine-learning potentials, exciton dynamics of multiple chromophores, and supervised and unsupervised machine learning techniques. Newton-X is interfaced with several third-party quantum-chemistry programs, spanning a broad spectrum of electronic structure methods.
    WorkplaceJ. Heyrovsky Institute of Physical Chemistry
    ContactMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Year of Publishing2023
    Electronic addresshttps://hdl.handle.net/11104/0334846
Number of the records: 1  

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