Non-Adiabatic Transitions in Quantum Molecular Dynamics

Table of contents

• Introduction
• Installation
• Contacts
• Acknowledgements

Introduction

QMD is a library for quantum molecular dynamics on multiple electronic energy levels in one dimension. As of this moment, it supports a Strang-Splitting scheme to compute reference solutions, an algorithm for computing non-adiabatic transitions that requires only one level Born-Oppenheimer dynamics (https://epubs.siam.org/doi/abs/10.1137/100802347) and a surface hopping algorithm. The library is designed for proof of concepts ideas for low dimensional systems.

Installation

Create a virtual environment with the packages listed in requirements.txt if you would like to avoid potential conflicts among projetcs

1. Create a virtualenv:

   virtualenv <project_name>
   

2. Activate environment:

   source activate <path_to_project_name>/bin/activate
   

3. Install packages:

   pip install -r <path_to_cloned_repository./requirements.txt
   

Now you are ready to run scripts from top directory

python3 <file_name>.py

Contacts

If you have any questions or you would like to collaborate, feel free to contact:

• Mr. Michael Redenti ([email protected])

Acknowledgements

The development of QMD was made possible with the support of the following organization:

Logo	Name	URL
	Maxwell Institute For Mathematical Sciences	https://www.maxwell.ac.uk/graduate-school/