The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic electron correlation effects. Consequently, this variational 2RDM (v2RDM) approach is well suited as a solver for large-scale approximate complete active space (CAS) type calculations. We recently generalized v2RDM theory for the simultaneous description of strong electron-electron and strong electron-photon interactions within the framework of cavity quantum electrodynamics (cQED) in order to realize CAS-v2RDM calculations on molecules embedded within optical nano-/pico-cavities. In this talk, I will discuss a class of N-representability conditions relevant to the photon-electron correlation problem and apply CAS-v2RDM approach to cavity-coupled molecular systems.

Reduced-density-matrix-based ab initio cavity quantum electrodynamics

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.