This pull request provides reference implementations of hybrid ab initio / cavity quantum electrodynamics methods for computing mean-field ground- and excited-states of molecules strongly coupled to a single quantized photon.
What are your new additions? Please provide a brief list.
New Features
[x] Restricted Hartree-Fock energy and orbitals for a molecule coupled to a single quantized photon provided in helper_CQED_RHF.py
[x] Configuration Interaction Singles energies and wavefunctions for a molecule coupled to a single quantized photon in helper_CS_CQED_CIS.py
[x] Ability to provide complex energy for the photon to account for dissipation / energy uncertainty in the photonic degree of freedom is provided in helper_CS_CQED_CIS.py
[x] Example calculations with tests are provided in CQED_RHF.py and CS_CQED_CIS.py
[x] Key equations and references provided in README.md
Any questions for the community?
[ ] The CS_CQED_CIS has not been reported in the literature to my knowledge, so I don't know of peer-reviewed reference values, so the main independent test comes from the limit where the molecule is not coupled to a photon, where the method reduces to ordinary CIS which can be compared directly with Psi4 values - is that adequate?
Description
This pull request provides reference implementations of hybrid ab initio / cavity quantum electrodynamics methods for computing mean-field ground- and excited-states of molecules strongly coupled to a single quantized photon.
What are your new additions? Please provide a brief list.
Any questions for the community?
Status