Green’s function coupled cluster formulations utilizing extended inner excitations

Peng, Bo; Kowalski, Karol

doi:10.1063/1.5046529

Title: Green’s function coupled cluster formulations utilizing extended inner excitations

Journal Article · 04 December 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5046529 · OSTI ID:1489236

Peng, Bo ^[1]; Kowalski, Karol ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Here, we analyze new approximations of the Green’s function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be categorized as the GFCC-i(n, m) method, where the excitation level of the inner auxiliary operators (m) used to describe the ionization potential and electron affinity effects in the N-1 and N+1 particle spaces is higher than the excitation level (n) used to correlate the ground-state coupled cluster wave function for the N-electron system. Furthermore, we reveal the so-called “n + 1” rule in this category [or the GFCC-i(n, n + 1) method], which states that in order to maintain size-extensivity of the Green’s function matrix elements, the excitation level of inner auxiliary operators X_p(ω) and Y_q(ω) cannot exceed n + 1. We also discuss the role of the moments of coupled cluster equations that in a natural way assures these properties. Our implementation in the present study is focused on the first approximation in this GFCC category, i.e., the GFCC-i(2,3) method. As our first practice, we use the GFCC-i(2,3) method to compute the spectral functions for the N₂ and CO molecules in the inner and outer valence regimes. Lastly, in comparison with the Green’s function coupled cluster singles, doubles results, the computed spectral functions from the GFCC-i(2,3) method exhibit better agreement with the experimental results and other theoretical results, particularly in terms of providing higher resolution of satellite peaks and more accurate relative positions of these satellite peaks with respect to the main peak positions.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1489236

Report Number(s):: PNNL-SA--136088

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 149; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations Nishi, Hirofumi; Kosugi, Taichi; Furukawa, Yoritaka arXiv https://doi.org/10.48550/arxiv.1803.01512	text	January 2018
Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD) Kosugi, Taichi; Nishi, Hirofumi; Furukawa, Yoritaka arXiv https://doi.org/10.48550/arxiv.1803.01520	text	January 2018
Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD) Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi arXiv https://doi.org/10.48550/arxiv.1803.01564	text	January 2018
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao arXiv https://doi.org/10.48550/arxiv.cond-mat/0310677	text	January 2003
Quasiparticle Self-Consistent GW Theory van Schilfgaarde, M.; Kotani, T.; Faleev, S. arXiv https://doi.org/10.48550/arxiv.cond-mat/0510408	text	January 2005
A continuous-time solver for quantum impurity models Werner, Philipp; Comanac, Armin; De Medici, Luca arXiv https://doi.org/10.48550/arxiv.cond-mat/0512727	text	January 2005
Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models Werner, Philipp; Millis, Andrew J. arXiv https://doi.org/10.48550/arxiv.cond-mat/0607136	text	January 2006

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Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments Peng, Bo; Kowalski, Karol; Panyala, Ajay The Journal of Chemical Physics, Vol. 152, Issue 1 https://doi.org/10.1063/1.5138658	journal	January 2020
Construction of Green's functions on a quantum computer: Quasiparticle spectra of molecules Kosugi, Taichi; Matsushita, Yu-ichiro Physical Review A, Vol. 101, Issue 1 https://doi.org/10.1103/physreva.101.012330	journal	January 2020

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