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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
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SYSNO ASEP 0562533 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Newton-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 Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 18, č. 11 (2022), s. 6851-6865Number of pages 15 s. Language eng - English Country US - United States Keywords Newton-X platform ; nuclear ensembles ; computational chemistry Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA19-06860S GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UFCH-W - RVO:61388955 UT WOS 000883681300001 EID SCOPUS 85139566036 DOI 10.1021/acs.jctc.2c00804 Annotation Newton-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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2023 Electronic address https://hdl.handle.net/11104/0334846
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