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

TL;DR

This paper introduces a new ab initio many-body simulation approach to accurately model the electronic structure of cuprate parent compounds, revealing microscopic trends and linking material composition to magnetic properties.

Contribution

It presents a novel numerical strategy for simulating correlated materials at the ab initio level beyond effective low-energy models, applied to cuprates.

Findings

Uncovered microscopic trends in electron correlations.

Linked material composition to magnetic energy scales.

Demonstrated a path for quantitative understanding of complex correlated states.

Abstract

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 a quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.