PySurf-FSSH: New Plugin for PySurf to Perform Nonadiabatic Dynamics using FSSH

The FSSH Plugin is based on the standard FSSH algorithm proposed by Tully plus a decoherence correction to avoid overcoherence and a velocity adjustment to conserve the total energy. A comprehensive comparison using this plugin between the conventional Tully’s fewest switches surface hopping (FSSH) scheme and the Landau–Zener surface hopping (LZSH) to study photoinduced ring-opening of 1,3-cyclohexadiene to 1,3,5-hexatriene at SF-TDDFT level can be found here.

Requirements

• pycolt >=0.2

• qctools

Both can be installed by:

pip install pycolt qctools

Additionally:

• netcdf4

• numpy

• matplotlib

• Free software: Apache License 2.0

General Aim:

• Fast prototyping

• Easily extensible

• Light-weight

• Developer/user friendly

Interfaces:

• Q-Chem: TDDFT, SF-TDDFT & EOM-CCSD

• OpenMolcas: SA-CASSCF, XMS-CASPT2

• BAGEL: XMS-CASPT2

• SA-OO-VQE (Quantum Algorithm)

Thermostat:

• Nose-Hoover

Documentation:

https://pysurf-fssh.readthedocs.io/

Credits:

This work was supported by the Innovational Research Incentives Scheme Vidi 2017 with project number 016.Vidi.189.044, (partly) funded by the Dutch Research Council (NWO).

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.