Abstract: Quantum materials give us unprecedented access to a rich tapestry of complex properties that when harnessed allow us to overcome the intrinsic limitations of classical sensing, computing, and storage technologies. The underexplored intersection of strong spin-orbit coupling, electron-electron correlation effects, and local f-electron states provides fertile ground for discovery and the development of next-generation multifunctional quantum technologies. However, due to the vastness of the geometrical and compositional phase space we encounter an exponential wall. In this talk, I will present some of our recent efforts aimed at unraveling this problem by searching for and designing novel f-electron quantum materials via a mixture of first principles calculations, many-body perturbation theory, and machine learning techniques. Specifically, I will discuss (i) the identification of 295 two-dimensional rare earth magnets using an integrated density functional theory and many-body perturbation theory high-throughput search [1], and (ii) our work designing flatband enhanced f-electron quantum materials by combining foundation models learned across the majority of the period table with the Monte Carlo Tree Search algorithm – a technique underpinning the success of AlphaGo. Our work highlights the untapped promise of 4f compounds, opening new avenues for their application in the evolving landscape of Quasi-2D materials for cutting-edge technologies.
[1] L. Hou, Y.W. Li, and C. Lane. arXiv:2409.04632
Christopher Lane: BioSketch
Lane received his Ph.D. in theoretical condensed matter physics from Northeastern University in 2019. In the same year, he joined LANL as a postdoctoral research associate in the Physics of Condensed Matter and Complex Systems Group. In June of 2020 he became a Director’s Funded postdoctoral fellow and after a year converted to a staff scientist in the same group in 2021. His expertise includes first-principle quantum simulations and ab initio based many-body perturbation theory calculations with a focus on modeling the electronic structure and spectroscopy of correlated d- and f-electron materials, 2D thin films, and their heterostructures.