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.

Aix Marseille University CNRS ICR 13013Marseille France

Department of Chemistry and Biochemistry Texas Tech University Lubbock Texas79409 United States

Department of Chemistry Loughborough University LE11 3TULoughborough U K

Department of Chemistry Queen Mary University of London Mile End Road E1 4NSLondon U K

Department of Physics and Astronomy University College London Gower Street WC1E 6BTLondon U K

Dipartimento di Chimica e Chimica Industriale Università di Pisa via Moruzzi 13 56124Pisa Italy

Institut Universitaire de France 75231Paris France

J Heyrovsky Institute of Physical Chemistry Academy of Sciences of the Czech Republic v v i Dolejškova 3 18223Prague 8 Czech Republic

Laboratoire de Chimie et Physique Quantiques Université de Toulouse CNRS UPS 31000Toulouse France

State Key Laboratory of Physical Chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry Department of Chemistry and College of Chemistry and Chemical Engineering Xiamen University 361005Xiamen China

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