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Systematic electronic structure in the cuprate parent state from quantum many-body simulations

Cui, Zhi-Hao and Zhai, Huanchen and Zhang, Xing and Chan, Garnet Kin-Lic (2021) Systematic electronic structure in the cuprate parent state from quantum many-body simulations. . (Unpublished)

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The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective low-energy models, and apply it to gain a detailed microscopic understanding across a family of cuprate superconducting materials in their parent undoped states. We uncover microscopic trends in the electron correlations and reveal the link between the material composition and magnetic energy scales via a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path towards the quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.

Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription Paper ItemlibDMET code ItemBlock2 code
https://www.pyscf.orgRelated ItemPySCF ItemPublished Article
Cui, Zhi-Hao0000-0002-7389-4063
Zhai, Huanchen0000-0003-0086-0388
Zhang, Xing0000-0002-1892-1380
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:This work was primarily supported by the US Department of Energy, Office of Science, via grant no. DE-SC18140. The DMRG calculations were performed using the Block2 code which was developed with funding from the US National Science Foundation, via CHE-2102505. G.K.-L.C. is a Simons Investigator in Physics and is supported by the Simons Collaboration on the Many-Electron Problem. Z.-H.C. acknowledges support from the Eddleman Quantum Institute through a graduate fellowship. Calculations were conducted in the Resnick High Performance Computing Center, supported by the Resnick Sustainability Institute at Caltech. Data used in this work are in the supplementary materials. The libDMET code is available at The Block2 code is available at PySCF is available from Other codes are available from the authors upon reasonable request. Supplementary materials Sections 1-3. Detailed description of all methods, data, and analysis. Supplementary Tables S1-S16, Figure S1-S29, References 51-110.
Group:Resnick Sustainability Institute
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC18140
Simons FoundationUNSPECIFIED
Eddleman Quantum InstituteUNSPECIFIED
Record Number:CaltechAUTHORS:20220119-234000224
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:113009
Deposited By: George Porter
Deposited On:20 Jan 2022 18:36
Last Modified:06 Jan 2023 02:56

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