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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
- 1.0562533 - ÚFCH JH 2023 RIV US eng J - Článek v odborném periodiku
Barbatti, M. (ed.) - Bondanza, M. - Crespo-Otero, R. - Demoulin, B. - Dral, P. O. - Granucci, G. - Kossoski, F. - Lischka, H. - Mennucci, B. - Mukherjee, S. - Pederzoli, Marek - Persico, M. - Pinheiro Jr., M. - Pittner, Jiří - Plasser, F. - Gil, E. S. - Stojanović, L.
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.
Journal of Chemical Theory and Computation. Roč. 18, č. 11 (2022), s. 6851-6865. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR(CZ) GA19-06860S
Institucionální podpora: RVO:61388955
Klíčová slova: Newton-X platform * nuclear ensembles * computational chemistry
Obor OECD: Physical chemistry
Impakt faktor: 5.5, rok: 2022
Způsob publikování: Open access
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.
Trvalý link: https://hdl.handle.net/11104/0334846
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