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

M Barbatti and M Bondanza and R Crespo-Otero and B Demoulin and PO Dral and G Granucci and F Kossoski and H Lischka and B Mennucci and S Mukherjee and M Pederzoli and M Persico and M Pinheiro and J Pittner and F Plasser and ES Gil and L Stojanovic, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6851-6865 (2022).

DOI: 10.1021/acs.jctc.2c00804

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 photo -physical 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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