Jeffrey Neaton

Professor of Physics; Director of the Molecular Foundry and Senior Faculty Scientist, Lawrence Berkeley National Laboratory

Jeffrey B. Neaton received his Ph.D. in Physics from Cornell University in 2000. Following graduate school, he held postdoctoral appointments at Rutgers University and later at Lawrence Berkeley National Laboratory, where he also worked as a staff scientist at the Molecular Foundry. In 2014, he joined the faculty of the University of California, Berkeley. He currently serves as 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 been recognized for his contributions to theoretical and computational materials science with numerous honors, including the Lawrence Berkeley National Laboratory Outstanding Achievement Award and the Presidential Early Career Award for Scientists and Engineers. He is a Fellow of the American Physical Society and has served as a Division Associate Editor for Physical Review Letters.

His research focuses on the theoretical understanding and computational design of complex condensed phases and functional materials. By developing and applying first-principles computational approaches, particularly density functional theory (DFT)-based methods, Neaton investigates how chemical composition and structure give rise to emergent physical properties across a wide range of materials systems.

Working at the intersection of condensed matter physics, nanoscience, quantum chemistry, and computational materials science, his group studies both hard and soft matter systems, often in close collaboration with experimental researchers. A major goal of his work is to establish fundamental “design rules” that connect material structure with functionality, enabling the prediction and engineering of novel materials and phenomena.

More recently, Neaton’s research has explored molecular and organic assemblies, interfaces between highly dissimilar materials such as organic-inorganic systems, complex oxides with strong spin-orbit coupling, and metal-organic frameworks with nanoporous architectures. These materials often exhibit strongly localized electronic states, non-covalent interactions, and rich structural diversity, presenting both theoretical challenges and opportunities for discovery.

An important application area for his work is renewable energy and carbon emissions mitigation. His research investigates excited-state phenomena, charge transport, interfaces, and spectroscopic behavior in materials relevant to solar energy conversion and next-generation electronic and energy technologies.