A variational coupled cluster theory for closed shells using a propagator modification procedure |
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Authors: | Sourav Pal M. Durga Prasad Debashis Mukherjee |
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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 |
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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. |
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Keywords: | Many body theory Coupled cluster theory Propagators |
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