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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 »


2021 14 Phys Rev B Peterson

E. A. Peterson, J. B. Haber, J. B. Neaton, "Superexchange-induced valley splitting in two-dimensional transition metal dichalcogenides: A first-principles study for rational design,"  Phys. Rev. B104, 205421 (2021). Abstract

2021 13 Adv Mater. Acharya

M. Acharya, E. Banyas, M. Ramesh, Y. Jiang, A. Fernandez, A. Dasgupta, H. Ling, B. Hanrahan, K. Persson, J. B. Neaton, L. W. Martin, "Exploring the Pb_1-xSr_xHfO3 System and Potential for High Capacitive Energy Storage Density and Efficiency," Adv. Mater., 2105967 (2021). Abstract

M. H. Richter, E. A. Peterson, L. Zhou, A. A. Shinde, P. F. Newhouse, Q. Yan, S. W. Fackler, J. Yano, J. K. Cooper, K. A. Persson, J. B. Neaton, J. M. Gregoire, "Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates," Chem. Mater.33, 7242 (2021). Abstract

2021 11 Nature Aubrey

M. L. Aubrey, A. S. Valdes, M. R. Filip, B. A. Connor, K. P. Lindquist, J. B. Neaton, H. I. Karunadasa, "Directed assembly of layered perovskite heterostructures as single crystals," Nature597, 355 (2021). Abstract

E. Epifanovsky, A. T. B. Gilbert, X. Feng, J.-H. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Boldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, A. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaans, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornal, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W.Z. Liang, N. J. Mayhall, W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. V. Voorhis, T. A. Weslowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov, "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package," J. Chem. Phys.155, 084801 (2021). Abstract

2021 09 PNAS Wing

D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, L. Kronik, "Band gaps of crystalline solids from Wannier-localized-based optimal tuning of a screened range-separated hybrid functional," Proc. Natl. Acad. Sci., 118e2104556118 (2021). Abstract

2021 08 ACS Cent Sci Murphy

R. A. Murphy, L. E. Darago, M. E. Ziebel, E. A. Peterson, E. W. Zaia, M. W. Mara, D. Lussier, E. O. Velasquez, D. K. Shuh, J. J. Urban, J. B. Neaton, J. R. Long, "Exchange Bias in a Layered Metal-Organic Topological Spin Glass," ACS Cent. Sci.7, 1317 (2021). Abstract

2021 07 J Chem Phys Song

C. Song, T. J. Martinez, J. B. Neaton, "A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods," J. Chem. Phys.155, 024108 (2021) Abstract

2021 06 Phys Rev B Weber

S. F. Weber, J. B. Neaton, "Origins of anisotropic transport in the electrically switchable antiferromagnet Fe1/3NbS2", Phys. Rev. B103, 214439 (2021) Abstract

2021 05 ACS Nano Bretscher

H. Bretscher, Z. Li, J. Xiao, D. Y. Qiu, S. Refaely-Abramson, J. A. Alexander-Webber, A. Tanoh, Y. Fan, G. Delport, C. A. Williams, S. D. Stranks, S. Hofmann, J. B. Neaton, S. G. Louie, A. Rao, "Rational Passivation of Sulfur Vacancy Defects in Two-Dimensional Transition Metal Dichalcogenides," ACS Nano, 15, 8780 (2021) Abstract

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