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Benjamin G. Levine, IACS Endowed Professor of Chemistry

Joint with the Institute for Advanced Computational Science
Erwin London

B.S. University of Illinois at Urbana-Champaign, 2001

Ph.D. University of Illinois at Urbana-Champaign, 2007


IACS Building, L156



Research Areas

Our group focuses on developing and applying methods for simulating electronically excited molecules and materials, including those important for solar energy conversion and light-driven chemistry.  This work encompasses the development of new theories and simulation methods, the efficient implementation of these methods on high-performance computer hardware, and the application of the resulting tools to solve real chemical problems of fundamental and technological interest.  Current applications of interest include semiconductor nanomaterials for solar energy conversion and light emission, and ultrafast spectroscopy, strong field processes in molecules, and optical processes in metal clusters.  We focus on understanding nonadiabatic effects in these systems—the exchange of energy between electronic and vibrational/reactive degrees of freedom.


  • 2017 Journal of Physical Chemistry/PHYS Lectureship
  • 2017 OpenEye Outstanding Junior Faculty Award


  • Decoherence-Corrected Ehrenfest Molecular Dynamics on Many Electronic States, M. P. Esch and B. G. Levine, J. Chem. Phys. 153, 114104 (2020)
  • Conical Intersections at the Nanoscale: Molecular Ideas for Materials, B. G. Levine, M. P. Esch, B. S. Fales, D. T. Hardwick, W.-T. Peng, and Y. Shu, Ann. Rev. Phys. Chem., 70, 21 (2019)
  • H2 Roaming Chemistry and the Formation of H3+ from Organic Molecules in Strong Laser Fields, N. Ekanayake, T. Severt, M. Nairat, N. P. Weingartz, B. M. Farris, B. Kaderiya, P. Feizollah, B. Jochim, F. Ziaee, K. Borne, K. Raju P., K. D. Carnes, D. Rolles, A. Rudenko, B. G. Levine, J. E. Jackson, I. Ben-Itzhak, and M. Dantus, Nat. Commun., 9, 5186 (2018)
  •  Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction, W.-T. Peng, B. S. Fales, and B. G. Levine, J. Chem. Theory Comput., 14, 4129 (2018)
  • The Best of Both Reps: Diabatized Gaussians on Adiabatic Surfaces, G. A. Meek and B. G. Levine, J. Chem. Phys., 145, 184103 (2016)
  • Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units, B. S. Fales and B. G. Levine, J. Chem. Theory Comput., 11, 4708 (2015)