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A variational coupled cluster theory for closed shells using a propagator modification procedure
Authors:Sourav Pal  M. Durga Prasad  Debashis Mukherjee
Affiliation:(1) Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, 411008 Pune, India;(2) Theory Group, Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700032 Calcutta, India
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 ldquoproperrdquo 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 ldquoproperrdquo self energy can also be generated by renormalizing the internal propagators in it, and considering only the ldquoirreduciblerdquo self-energy terms.
Keywords:Many body theory  Coupled cluster theory  Propagators
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