Jeffrey Neaton

Office: 543 Birge
Main: (510) 486-4527
Neaton Group website

Job title: 

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.

Research Interests

My research centers on understanding and design of novel condensed phases and their properties with theoretical and computational approaches. A major theme of my work is to devise analytical and computational methods that exploit connections between these disparate materials classes to create general approximations and methods, design new materials, and understand novel phenomena. An ultimate aim is the development of new intuition – or “design rules” – connecting emergent properties and function to chemical composition and structure. As such, I draw upon and develop contemporary “first principles” density functional theory (DFT)-based approaches, theoretical methods at the nexus of condensed matter physics, nanoscience, quantum chemistry, and computational materials. My work is multidisciplinary, focuses on both hard and soft matter, and reflects a breadth consistent with the applicability of first-principles DFT-based methods. I interact closely with experimental research groups to guide and be inspired by state-of-the-art studies of real physical systems, and to validate and further develop our fundamental understanding of condensed matter.

Most recently, I have focused on understanding novel phase behavior, and transport and spectroscopic phenomena, in (i) molecular and organic assemblies; at (ii) interfaces between highly dissimilar materials, e.g. organic-inorganic; in (iii) complex oxides with strong spin-orbit coupling; and in (iv) metal-organic frameworks, extended nanoporous solids. Although distinct, these materials classes share astonishing structural and chemical diversity; highly-localized, sometimes strongly-correlated electronic states; and, in instances, appreciable non-covalent interactions. As such, they simultaneously present significant opportunities for discovery and drive the development of contemporary electronic structure theory. An important context of my work has been solar energy conversion and carbon emissions mitigation, where excited states, oxides, organics, and interfaces feature prominently.


T. Kim, Z.-F. Liu, C. Lee, J. B. Neaton, and L. Venkataraman, "Charge transport and rectification in molecular junctions formed with carbon-based electrodes," Proc. Natl. Acad. Sci., in press (2014)

M. Bernardi, D. Vigil-Fowler, J. Lischner, J. B. Neaton, and S. G. Louie, "Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon," Phys. Rev. Lett. 112, 257402 (2014)

R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton, "Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites," J. Phys. Chem. Lett. 5, 861 (2014)

Y. Li, P. Doak, L. Kronik, J. B. Neaton, and D. Natelson, "Voltage tuning of vibrational mode energies in single-molecule junctions," Proc. Natl. Acad. Sci. 111, 1282 (2014)

S. Sharifzadeh, P. Darancet, L. Kronik, and J. B. Neaton, "Low-energy charge-transfer excitons in organic solidsfrom first-principles: The case of pentacene," J. Phys. Chem. Lett. 4, 2197 (2013)

P. T. Darancet, J. R. Widawsky, H. J. Choi, L. Venkataraman, and J. B. Neaton, "Quantitative current-voltage characteristics in molecular junctions from first principles," Nano Lett. 12, 6250 (2012)

R. F. Berger and J. B. Neaton, "Computational design of low-band-gap double perovskites," Phys. Rev. B 86, 165211 (2012)

S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, "Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA from First Principles," Phys. Rev. B 85, 125307 (2012)

R. F. Berger, C. J. Fennie, and J. B. Neaton, "Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO3," Phys. Rev. Lett. 107, 146804 (2011)

A. T. Zayak, Y. S. Hu, H. Choo, J. Bokor, S. Cabrini, P. J. Schuck, and J. B. Neaton, "Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces," Phys. Rev. Lett. 106, 083003 (2011)