title: Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians.
abstract: In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N - 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N - 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA.
authors.forename: K
authors.initials: K
authors.lastname: Kowalski
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA.
authors.forename: K
authors.initials: K
authors.lastname: Bhaskaran-Nair
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA.
authors.forename: W A
authors.initials: WA
authors.lastname: Shelton