Newton-X

NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.

It is a platform for performing all simulation steps, from generating the initial conditions to the statistical analysis of the results.

The dynamics simulations are based on Mixed quantum-classical methods, which allow including nonadiabatic effects and treating the nuclei in full dimensionality.

The primary method implemented in NX is Trajectory surface hopping.

Newton-X works interfaced with other quantum-chemistry programs. It also contains a collection of built-in analytical Hamiltonians.

Newton-X CS and Newton-X NS

This website mainly discusses the Newton-X classical series (or simply Newton-X CS).

However, we are developing a new Newton-X series (Newton-X NS) that is much faster and more stable. You can already download a beta version of Newton-X NS from GitLab.

ULaMDyn

ULaMDyn is a software for analyzing Newton-X dynamics. In addition to conventional statistics, it includes dimensionality reduction and clustering algorithms (unsupervised learning methods).

License

NX is distributed free of charge for non-commercial, non-profit use. Users may modify the code for their purposes. Re-distribution of the program is forbidden.

Featured work

Nonadiabatic dynamics of the photoexcited benzene dimer

Benzene excimers are formed within 1 ps and die after 0.3 ps.

T. M. Cardozo, A. P. Galliez, I. Borges Jr., F. Plasser, A. J. A. Aquino, M. Barbatti, and H. Lischka, Dynamics of Benzene Excimer Formation from the Parallel-Displaced Dimer, Phys. Chem. Chem. Phys. 21, 13916 (2019).
doi: 10.1039/c8cp06354k SMASH

Support

Newton-X is an academic software program supported by the institutions hosting the developers and their research grants.

Currently, the core team of developers is at the Aix Marseille University, sponsored by the ERC Advanced Grant SubNano.