README.md

Polar

Polariton and polaron (electron-boson coupled) systems from a quantum chemical perspective.

Installation

• Prerequisites

  • PySCF 2.0 or higher.
  • MPI4PySCF.

• Add polar top-level directory to your PYTHONPATH and you are all set! e.g. if polar is installed in /opt, your PYTHONPATH should be

    export PYTHONPATH=/opt/polar/:$PYTHONPATH
  

Reference

The following papers should be cited in publications utilizing the polar program package:

Zhi-Hao Cui, Arkajit Mandal, David R. Reichman, Variational Lang-Firsov approach plus Moller-Plesset perturbation theory with applications to ab initio polariton chemistry arXiv preprint arXiv:2310.13084.

Bug reports and feature requests

Please submit tickets on the issues page.