Upcoming Event: Materials Discovery Seminar

Excited-State Physics in Complex Materials at Finite Temperature and at Scale

Jeffrey Neaton, Professor, Department of Physics, UC-Berkeley

Abstract

Advances in first-principles methods and machine learning are transforming our ability to understand excited-state materials phenomena and even identify new materials. In this talk, I will show how combining physics-based ab initio theory with data-driven approaches enables quantitative prediction of properties that central to materials function but are challenging to access experimentally, leading to new microscopic design principles. I will first discuss recent work on exciton-phonon interactions, including predictions of how lattice vibrations govern temperature-dependent exciton binding, dissociation, thermalization, transport, and optical response in complex semiconductors of recent experimental interest, including BiVO4, halide perovskites, and two-dimensional semiconductors. I will then discuss progress toward extending predictive excited-state calculations across broad classes of materials. Using a class of nonempirically tuned range-separated hybrid functionals, automated workflows, and machine learning, I will describe scalable electronic structure approaches we are developing to generate accurate band gaps and optical spectra across hundreds to thousands of materials. Together, these efforts connect high-fidelity many-body physics with the large and consistent spectroscopic datasets needed for data-driven materials research and AI.

Biography

Jeff Neaton is responsible for Berkeley Lab’s research enterprise and serves as the Lab’s chief research liaison with the DOE Office of Science, the University of California, the national labs, and other key partners. He joined Berkeley Lab in 2003, and began his role as Interim Deputy Laboratory Director for Research and Chief Research Officer in 2026.  Neaton brings more than two decades of scientific leadership experience in both a national laboratory and academic setting, most recently serving as Associate Laboratory Director for Energy Sciences at Berkeley Lab, overseeing the Chemical Sciences and Materials Sciences Divisions, as well as the lab’s two Basic Energy Sciences-sponsored national scientific user facilities, the Advanced Light Source and the Molecular Foundry. He also serves as a Professor in the Department of Physics at U.C. Berkeley, and as a Member of the Kavli Energy NanoSciences Institute, a partnership between UC Berkeley and Berkeley Lab.  His research interests are in the theory of materials and condensed matter, and in developing and using computational and data-driven methods to predict, understand, and control phase behavior and electronic phenomena in complex materials from first principles. He serves on numerous international advisory boards, and from 2012-2018, he served as Division Associate Editor for Physical Review Letters. He is the recipient of a 2017 NERSC High Impact Scientific Achievement Award, and he was the 2018 Pariser-Parr Distinguished Lecturer in Chemistry at the University of North Carolina and the 2026 Pritchett Lecturer in Materials Science at Georgia Tech. The author of more than 300 publications, he is an ISI Highly-Cited Researcher.   Neaton has a deep commitment to workforce development, cultivating stewardship, and collaboration across research divisions, operations, federal agencies, and the national lab complex. He oversees Berkeley Lab’s research support functions, and continues to steer long-term development projects such as the upgrade of the Advanced Light Source, the world’s leading soft x-ray source.  Neaton received his B.A. in physics and astrophysics in 1995 from the University of Minnesota, his Ph.D. in physics in 2000 from Cornell University, and was a postdoctoral fellow at Rutgers University 2000-2003, and later at Berkeley Lab from 2003-2005.

Jeffrey Neaton Website