ruihao99 / pymddrive

pymddrive

Convenient python package for non-adiabatic molecular dynamics simulation.

Key algorithms implemented

• (mean-field) Ehrenfest dynamics
• Fewest-switches surface hopping
• Floquet space versions of the above

TODO:

• Implement the Miao-Bellonzi-Subotnik 2019 Ansatz to deal with complex-valued Hamiltonians for surface hopping
• Implement code to calculate dipole-dipole correlation functions

Installation

# Clone the repository
git clone [email protected]:ruihao69/pymddrive.git

# Install third-party dependencies (c++ and python dependencies)
git submodule update --init --recursive # c++ dependencies
pip install -r requirements.txt # python dependencies

# install the package
pip install -e . # based on pyproject.toml

Known issues

• Cannot recover correct dynamics for Quasi-Floquet MD in the adiabatic representation WHEN then the time independent part of the Hamiltonian $H_0(R)$ is diagonal ($H(t, R) = H_0(R) + H_1(t, R; \Omega)$).
• The populations for Floquet space Ehrenfest dynamics is not correct