A variational coupled cluster theory for closed shells using a propagator modification procedure

Abstract

A general partial summation method for including arbitrary classes of diagrams to all orders in the coupled cluster based size consistent energy functional for closed shell states is developed. Since the various reduced density matrices which appear in the energy functional are essentially the time-independent analogues of the corresponding many body Green functions, it is possible to derive Dyson-like equations for these quantities. By expanding the associated "proper" self energy parts in terms of the T-amplitudes, one can carry out partial summations in the reduced density matrices and thus in energy. At a higher level, higher order terms in a "proper" self energy can also be generated by renormalizing the internal propagators in it, and considering only the "irreducible" self-energy terms.