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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 (2022) Systematic electronic structure in the cuprate parent state from quantum many-body simulations. Science, 377 (6611). pp. 1192-1198. ISSN 0036-8075. doi:10.1126/science.abm2295.

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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 through a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path toward a quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.

Item Type:Article
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URLURL TypeDescription ItemDiscussion Paper InCaltech News
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:We thank T. Zhu, L. Peng, Y. Li, P. Lee, A. Millis, and S. White for helpful discussions. This work was primarily supported by the US Department of Energy, Office of Science, through grant DE-SC0018140. The DMRG calculations were performed using the block2 code, which was developed with funding from the US National Science Foundation through grant CHE-2102505. This work also relied on improvements to the pyscf density fitting and integral transformation modules, carried out as part of work supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences, under award DE-SC0019330. G.K.-L.C. is a Simons Investigator in Physics and is part of 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, and National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory.
Group:Resnick Sustainability Institute
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0018140
Department of Energy (DOE)DE-SC0019330
Simons FoundationUNSPECIFIED
Eddleman Quantum InstituteUNSPECIFIED
Resnick Sustainability InstituteUNSPECIFIED
Issue or Number:6611
Record Number:CaltechAUTHORS:20221205-666301600.3
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:118231
Deposited By: Research Services Depository
Deposited On:06 Jan 2023 16:32
Last Modified:27 Feb 2023 18:07

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