Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function

Bo Peng and Karol Kowalski
Phys. Rev. A 94, 062512 – Published 23 December 2016

Abstract

In this paper we derive basic properties of the Green's-function matrix elements stemming from the exponential coupled-cluster (CC) parametrization of the ground-state wave function. We demonstrate that all intermediates used to express the retarded (or, equivalently, ionized) part of the Green's function in the ω representation can be expressed only through connected diagrams. Similar properties are also shared by the first-order ω derivative of the retarded part of the CC Green's function. Moreover, the first-order ω derivative of the CC Green's function can be evaluated analytically. This result can be generalized to any order of ω derivatives. Through the Dyson equation, derivatives of the corresponding CC self-energy operator can be evaluated analytically. In analogy to the CC Green's function, the corresponding CC self-energy operator can be represented by connected terms. Our analysis can easily be generalized to the advanced part of the CC Green's function.

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  • Received 18 October 2016
  • Revised 21 November 2016

DOI:https://doi.org/10.1103/PhysRevA.94.062512

©2016 American Physical Society

Physics Subject Headings (PhySH)

  1. Techniques
Atomic, Molecular & Optical

Authors & Affiliations

Bo Peng and Karol Kowalski*

  • William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA

  • *karol.kowalski@pnnl.gov

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Issue

Vol. 94, Iss. 6 — December 2016

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