Colloquium Prof. Jeffrey B, Neaton, University of California and Lawrence Berkeley National Laboratory

Speaker: Prof. Jeffrey B, Neaton, Department of Physics, University of California, Berkeley, Molecular Foundry, Lawrence Berkeley National Laboratory, Kavli Energy Nanosciences Institute at Berkeley

Title: Physical Principles for Complex Energy Materials from Ab Initio Computational Methods

Abstract: The ability to identify and design new materials for energy applications hinges on the development of intuition connecting their properties to chemical composition, atomic-scale structure, dimensionality, and environment. Here I will describe the development and application of new ab initio computational approaches – based on density functional theory, many-body perturbation theory, and materials databases – for prediction of energy conversion phenomena in complex materials. First, I will describe a new formalism and calculations that sheds new light into singlet fission, a multiexciton generation process by which multiple charge carriers may ultimately result from a single photon. Second, I will discuss a new joint experiment and theory high-throughput workflow for identifying a new class of vanadium oxide-based photoanode materials for solar fuels applications. In both cases, I will highlight new intuition and methods developed in these studies, and provide a perspective on future work.

Bio: Jeffrey B. Neaton received his Ph.D. in physics from Cornell University in 2000. After a postdoc at Rutgers University, and after having worked at Lawrence Berkeley National Laboratory as a postdoc and staff scientist at the Molecular Foundry, he joined the UC Berkeley faculty in 2014. He is currently Director of the Molecular Foundry, a Department of Energy Nanoscale Science Research Center at Lawrence Berkeley National Laboratory, where he is also a Senior Faculty Scientist. Neaton has received a Lawrence Berkeley National Laboratory Outstanding Achievement Award in 2007, and the Presidential Early Career Award for Scientists and Engineers in 2009. He is a fellow of the American Physical Society, and presently a Division Associate Editor for Physical Review Letters. Often taking place in close collaboration with experiments, Neaton’s current research emphasizes the development and use of ab initio and analytical methods for the understanding of complex and correlated condensed phases of organic and inorganic solids, nanostructures, and interfaces; electronic excited state phenomena, including quasiparticle and optical excitations; weak interactions in nanoporous materials; and low-dimensional transport behavior, particularly in single-molecule junctions. An important context for his research of late has been renewable energy, where novel materials, excited states, oxides, organics, and interfaces feature prominently.