Quantum mechanics

Configuration interaction

Ground state

Philosophy

Cavity quantum electrodynamics

Ab initio quantum chemistry methods

Ab initio

Molecule

Physics

Quantum electrodynamics

Epistemology

Phenomenology (philosophy)

Quantum

Excited state

Hermitian matrix

Open quantum system

Dissipative system

The Journal of Chemical Physics

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 non-Hermitian configuration interaction singles theory for mean-field ground- and excited-states of the molecular system strongly interacting with a photonic mode and apply these methods to elucidating the phenomenology of paradigmatic polaritonic systems. We leverage the Psi4Numpy framework to yield open-source and accessible reference implementations of these methods.

Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with <i>ab initio</i> molecular Hamiltonians

Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians