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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2022

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

Rachel Crespo-Otero
Pavlo O Dral
Hans Lischka
Saikat Mukherjee
Felix Plasser

Résumé

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.
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Origine : Publication financée par une institution

Dates et versions

hal-03797941 , version 1 (05-10-2022)

Licence

Paternité - Pas d'utilisation commerciale - Pas de modification

Identifiants

Citer

Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O Dral, et al.. Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6851-6865. ⟨10.1021/acs.jctc.2c00804⟩. ⟨hal-03797941⟩
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