Introduction

vibron.py is a Python package that allows for an easy calculation of a number of molecular properties which rely on the coupling between the electronic and vibrational degrees of freedom such as:

1. Franck-Condon Emission and Absorption Spectra

The FC absorption/emission spectra and fluorescence lifetimes can be calculated using provided Huang-Rhys parameters (Molecule class) or a custom user-provided spectral density (Dye class).

2. Charge/Energy Transfer Rates

A number of theoretical methods of calculating electron/energy transfer rates are implemented in the DonorAcceptor class. These include the non-adiabatic Marcus theory, single-mode and many-mode Marcus-Levich-Jortner theory, and the full Fermi Golden rule approach (which is also implemented for a custom user-provided spectral density).

3. Heterogenous Electron Transfer Rates

--Work in progress--

4. Resonant Charge Transport through Molecular Junctions

--Work in progress--

The vibron.py package also includes some basic functionality to read NWChem/Gaussian outputs and process the frequency calculation outputs to obtain the Huang-Rhys parameters.

Multiple examples of usage are provided as Jupyter notebooks in the examples/ directory.

Requirements

The vibron package is written in python3 and requires the following packages to be installed:

numpy

sys

scipy

Contributions

This package is still a work in progress. Questions, problems, suggestions? Get in touch!