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

Understand

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.