Exploration of Coupled Cluster Green’s Function in the Framework of Self-Energy Embedding Theory (SEET)
Avijit Shee, Dominika Zgid
University of Michigan, Ann Arbor
Coupled cluster theory is one of the most promising routes in the studies of many body systems. It has been shown to be very successful in molecules, and mostly for the single reference (SR) problems. In this work we have explored it for molecular clusters, crystals, and also for single molecules where traditional SR version is not adequate. We have utilized CC in a Green’s function based QM-QM embedding framework, SEET, both as a local and non-local solver. For the problem of molecular crystals CC has been the local solver, since for those cases interaction within/between the molecules are weak. In the other approach where CC is a non-local solver, we have applied it for transition metal oxides. For those systems a number of open-shells are present. Finally, our framework being a Green’s function-based method we directly extracted spectral information as well.