Theoretical and Computational Chemistry

Non-Hermitian Cavity Quantum Electrodynamics - Configuration Interaction Singles Approach for Polaritonic Structure with ab initio Molecular Hamiltonians

Authors

Abstract

We combine {ab initio molecular electronic Hamiltonians with a cavity quantum electrodynamics model for dissipative photonic modes and apply mean-field theories to the ground- and excited-states of resulting polaritonic systems. In particular, we develop a restricted Hartree-Fock theory for the mean-field ground-state and a non-Hermitian configuration interaction singles theory for mean-field excited-states of the molecular system strongly interacting with a photonic mode, and apply these methods to several paradigmatic polaritonic systems. We leverage the Psi4Numpy framework to yield open-source and accessible reference implementations of these methods.

Content

Thumbnail image of ab_initio_polaritonic_structure_8_20_2021.pdf

Supplementary weblinks

hilbert package
Link to the location of the hilbert software package where the source code for our reference implementations can be found.
ChemCompute Link 1
Link to launch Jupyter notebook on the ChemCompute server to run illustrative calculations on the Formaldehyde molecule.
ChemCompute Link 2
Link to launch Jupyter notebook on the ChemCompute server to run illustrative calculations on the MgH+ molecule.