Newton-X platform for dynamics and ensembles

New paper describing Newton-X.

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.

Interfaced with several third-party quantum-chemistry programs, Newton-X allows simulations using a broad spectrum of electronic structure methods.

Newton-X development started in 2005. The first paper describing Newton-X (version 0.13) was published in 2007. Seven years later, a second paper reported the new developments in the program, at that point, still in version 1.4. Since then, other eight years have passed, and Newton-X has branched into four stand-alone software packages:

• Initcond for nuclear ensemble simulations;
• Newton-X classical series (CS) for dynamics;
• Newton-X new series (NS) also for dynamics;
• Ulamdyn for data analysis.

This new paper describes the main features of the methods 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;
• supervised and unsupervised machine learning techniques.

MB

Reference

[1] M. Barbatti, M. Bondanza, R. Crespo-Otero, B. Demoulin, P. O. Dral, G. Granucci, F. Kossoski, H. Lischka, B. Mennucci, S. Mukherjee, M. Pederzoli, M. Persico, M. Pinheiro Jr, J. Pittner, F. Plasser, E. Sangiogo Gil, L. Stojanovic, Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles, J. Chem. Theory Comput. (2022). DOI: 10.1021/acs.jctc.2c00804