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

Journal Article · · Science

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.

Research Organization:
California Institute of Technology (CalTech), Pasadena, CA (United States); Univ. of Florida, Gainesville, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0018140; SC0019330
OSTI ID:
1980738
Journal Information:
Science, Vol. 377, Issue 6611; ISSN 0036-8075
Publisher:
AAAS
Country of Publication:
United States
Language:
English

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