Journal
SCIENCE
Volume 377, Issue 6611, Pages 1192-+Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.abm2295
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Funding
- US Department of Energy, Office of Science [DE-SC0018140]
- US National Science Foundation [CHE-2102505]
- Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0019330]
- Eddleman Quantum Institute
- Resnick Sustainability Institute at Caltech
- National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility at Lawrence Berkeley National Laboratory
- U.S. Department of Energy (DOE) [DE-SC0018140] Funding Source: U.S. Department of Energy (DOE)
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We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level and gain a detailed microscopic understanding of cuprate superconducting materials. Our work uncovers microscopic trends in electron correlations and reveals the link between material composition and magnetic energy scales.
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.
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