Coupled cluster Green function: Model involving single and double excitations

Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A.

doi:10.1063/1.4944960

Title: Coupled cluster Green function: Model involving single and double excitations

Journal Article · Fri Apr 08 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4944960· OSTI ID:1337212

Bhaskaran-Nair, Kiran ^[1]; Kowalski, Karol ^[2]; Shelton, William A. ^[1]

Louisiana State Univ., Baton Rouge, LA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. Here, to demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830; SC0012432

OSTI ID:: 1337212

Alternate ID(s):: OSTI ID: 1246530

Report Number(s):: PNNL-SA-114925; 48604; KP1704020

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 14; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 40 works

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