I am trying to understand how to do the time-dependent simulation of the electron transfer, I find that the popular method is surface hopping, but I am not sure if there is any software that could surface hopping simulation.
My question is:
Is there any open-source software that could do surface hopping?
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2 Answers
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Here are some options. Depending on what you want you may use on-the-fly electronic structure calculations for energies, gradients, and couplings and some of the codes can take care of integrating the trajectories and the surface hopping. Or you may want to fit the potential energy surfaces and couplings to some analytic from and interface this code to the trajectory code.
SHARC2.1
The SHARC (Surface Hopping including ARbitrary Couplings) molecular dynamics program suite is a software package developed by the González group in Vienna to study the excited-state dynamics of molecules.
ANT 2020
A Molecular Dynamics Program for Performing Classical and Semiclassical Trajectory Simulations for Electronically Adiabatic and Nonadiabatic Processes for Gas-Phase and Materials Systems
https://comp.chem.umn.edu/ant/
Dint - version 2.0
Dint is a parallel Fortran computer program for performing classical and semiclassical trajectory simulations of electronically adiabatic and nonadiabatic processes. Dint - version 2.0 can be used for dynamics governed either by a single potential energy surface (electronically adiabatic processes) or by two or more coupled potential energy surfaces (electronically nonadiabatic processes). Dint - version 2.0 can handle reactive trajectories, bimolecular inelastic collisions, and unimolecular processes. Dint - version 2.0 can be run at fixed energy or for thermal ensembles. Dint - version 2.0 can also perpare initial conditions of a molecule according to a fixed-energy microcanonical ensemble.
answered May 2, 2022 at 17:05
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Newton-X
Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra.
Newton-X is mainly intended for ab inito on-the-fly nonadiabatic dynamics simulations. Interfaces to various quantum chemistry programs are provided.
For a specific application of Newton-X to electron transfer dynamics and a discussion of the underlying physics, you can see J. Chem. Phys., 134, 034309 (2011) .
