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

dc.creatorBarbatti, Mario
dc.creatorBondanza, Mattia
dc.creatorCrespo-Otero, Rachel
dc.creatorDemoulin, Baptiste
dc.creatorDral, Pavlo O.
dc.creatorGranucci, Giovanni
dc.creatorKossoski, Fábris
dc.creatorLischka, Hans (TTU)
dc.creatorMennucci, Benedetta
dc.creatorMukherjee, Saikat
dc.creatorPederzoli, Marek
dc.creatorPersico, Maurizio
dc.creatorPinheiro, Max
dc.creatorPittner, Jiří
dc.creatorPlasser, Felix
dc.creatorSangiogo Gil, Eduarda
dc.creatorStojanovic, Ljiljana
dc.date.accessioned2023-03-27T19:39:30Z
dc.date.available2023-03-27T19:39:30Z
dc.date.issued2022
dc.description© 2022 American Chemical Society. cc-by-nc-nd
dc.description.abstractNewton-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.
dc.identifier.citationBarbatti, M., Bondanza, M., Crespo-Otero, R., Demoulin, B., Dral, P.O., Granucci, G., Kossoski, F., Lischka, H., Mennucci, B., Mukherjee, S., Pederzoli, M., Persico, M., Pinheiro, Jr, M., Pittner, J., Plasser, F., Sangiogo, Gil, E., & Stojanovic, L.. 2022. Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of Chemical Theory and Computation, 18(11). https://doi.org/10.1021/acs.jctc.2c00804
dc.identifier.urihttps://doi.org/10.1021/acs.jctc.2c00804
dc.identifier.urihttps://hdl.handle.net/2346/91975
dc.language.isoeng
dc.titleNewton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
dc.typeArticle

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