Assessing La₃Ni₂O₇ structural properties:A quantum Monte Carlo study accelerated by the Surrogate Hessian approach

Lanthanum nickelate materials have garnered significant interest due to their potential in superconducting applications. The structural and magnetic properties are important components to understanding the superconducting nature of this material. In this study, we employ Quantum Monte Carlo (QMC) methods to investigate the magnetic structure of La₃Ni₂O₇. Notably, we implement the surrogate Hessian technique to allow us to obtain a QMC-level description of the geometry while significantly reducing computational costs. This presentation will detail our methodology and the implications of our results for understanding the magnetic behavior of lanthanum nickelate. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525.