Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics

Abstract

The Newton-X program is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods. Its modular design allows Newton-X to be easily linked to any quantum-chemistry package that can provide excited-state energy gradients. At the current version, Newton-X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self-consistent field, time-dependent density functional theory, and other methods. Nonadiabatic dynamics simulations with a hybrid combination of methods, such as Quantum-Mechanics/Molecular-Mechanics, are also possible. Moreover, Newton-X can be used for the simulation of absorption and emission spectra. The code is distributed free of charge for noncommercial and nonprofit uses at www.newtonx.org

Surface Hopping Dynamics with DFT Excited States

“…This has given rise to several home-made private codes to simulate SH/DFT [62,63,81,129]. There are also a few general programs of public access (either commercial or non-commercial) with SH/DFT capability, including Newton-X [130,131], PYXAID [61,132], Turbomole [78], and CPMD (www.cpmd.org).…”

Theoretical study of the excitation spectrum of azomethane

“…LVC spectra simulations have been performed with the XSIM code developed by Stanton [47]. NEWTON-X [48,49] was used for the SC simulations.…”

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents

“…This is the premise behind Tully's fewest switches surface hopping (FSSH) algorithm, 143 that is now included in several QM packages. [144][145][146] FSSH can be used in combination with available PESs or can be programmed so that, at each time-step along the nuclear propagation, the energies and gradients of the various electronic states are computed 'on-the-fly' using a suitable QM or QM/MM electronic structure method(s). Another important recent development has been the advent of the GPU-accelerated ab initio multiple spawning (AIMS) method for treating excited state dynamics.…”