The Neaton Group


We are a multidisciplinary theory and computation group working at the intersection of physics, chemistry, and materials science. We interact closely with experimental groups to guide and be inspired by studies of new materials and phenomena in the context of nanoscience and renewable energy applications, and to validate and further develop our understanding of condensed phase systems. More »


We are part of the Theory of Nanostructured Materials Facility of the Molecular Foundry, a DOE nanoscience center at Lawrence Berkeley National Laboratory. Free access to our computational tools and expertise is available through the Molecular Foundry User Program.



Predicted adsorption behavior of small molecules at open-metal sites in MOF-74 variants provides insight into gas storage and separation properties of nanoporous materials.

Self-energy corrected DFT calculation of spin-dependent transport, within non-equilibrium Green's function (NEGF) framework.

SrTiO3 may be engineered for more efficient absorption of solar energy.

Ligand choice can enhance carbon dioxide's ability to bind to MOFs by a factor of 2 to 3, yielding clues for making better carbon-capture systems.

Visualizing optical excitations in a pentacene crystal reveals a delocalized exciton wavefunction with charge transfer character.


2016 05 09


Congratulations to Michele Kotiuga who completed her PhD and has just started a postdoc at Rutgers. Best wishes Michele!

2015 05 12


Welcome to Sinead Griffin, who recently joined our lab as postdoc!

2015 04 10


Long overdue update: Congratulations to Peter Doak, who finished his PhD at the end of last year, and now has a postdoc position at Oak Ridge National Laboratory. Kyuho Lee accepted a position as Senior R&D Engineer at Synopsys in Mountain View. And a warm welcome to Linn Leppert who recently joined the Neaton group as postdoc!

2014 11 03


Congratulations to Josh Howe, who finished his PhD and is already off to Georgia Tech for a postdoc position. Zhiping Wang recently joined the Lester group on campus. All the best to you! We'll see you around.

And a warm welcome to our newest postdoc, Sebastian Reyes Lillo!

2014 08 12


Welcome to our new postdoc Ru Chen, and to Fabien Bruneval, who is visiting the group for one year.

2014 08 01


Sahar Sharifzadeh started her new job as assistant professor at Boston University. Best of luck, Sahar. We will miss you!

News Archive »


S. M. Griffin and J. B. Neaton, "Prediction of a new class of half-metallic ferromagnets from first principles," Phys. Rev. Materials 1, 044401 (2017). Abstract

A. Shinde,  S. K. Suram,  Q. Yan,  L. Zhou,  A. K. Singh,  J. Yu,  K. A. Persson,  J. B. Neaton,  and J. M. Gregoire, "Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments," ACS Energy Lett. 2, 2307 (2017). Abstract

K. Mathew, J. H. Montoya, A. Faghaninia, S. Dwarakanath, M. Aykol, H. Tang, I.-heng Chu, T. Smidt, B. Bocklund, M. Horton, J. Dagdelen, B. Wood, Z.-K. Liu, J. Neaton, S. Ping Ong, K. Persson, A. Jain, "Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows," Comput. Mater. Sci. 139, 140 (2017). Abstract

T. Rangel, B. M. Fregoso, B. S. Mendoza, T. Morimoto, J. E. Moore, and J. B. Neaton, "Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides," Phys. Rev. Lett. 119, 067402 (2017). Abstract

R. Gao, S. E. Reyes-Lillo, R. Xu, A. Dasgupta, Y. Dong, L. R. Dedon, J. Kim, S. Saremi, Z. Chen, C. R. Serrao, H. Zhou, J. B. Neaton, and L. W. Martin, "Ferroelectricity in Pb1+δZrO3 Thin Films," Chem. Mater. 29, 6544 (2017). Abstract

2017 11 Witte JCP

J. Witte, J. B. Neaton, and M. Head-Gordon, "Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C," J. Chem. Phys. 146, 234105 (2017). Abstract

M. Park, N. Kornienko, S. E. Reyes-Lillo, M. Lai, J. B. Neaton, P. Yang, and R. A. Mathies, "Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry," Nano Lett. 17, 4151 (2017). Abstract

K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton, and P. Hyldgaard, "Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules," J. Chem. Phys. 146, 234106 (2017). Abstract

T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton, "An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation," J. Chem. Phys. 146, 194108 (2017). Abstract

2017 07 Drisdell

W. S. Drisdell, L. Leppert, C. M. Sutter-Fella, Y. Liang, Y. Li, Q. P. Ngo, L. F. Wan, S. Gul, T. Kroll, D. Sokaras, A. Javey, J. Yano, J. B. Neaton, F. M. Toma, D. Prendergast, and I. D. Sharp, "Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations," ACS Energy Lett. 2, 1183 (2017). Abstract

All Publications »

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