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Mark Hybertsen

Group Leader | Theory and Computation


  • Electronic structure theory
  • Many-body perturbation theory
  • Structure, electronic and optical characteristics
  • Structure and transport: Nanoscale junctions
  • Materials for photocatalysis

CFN Research Activities

Using DFT-based methods, many-body perturbation theory and modern alloy theory, we seek to understand novel materials with significant potential for photocatalytic activity and improved absorption of the solar spectrum.  We also seek to extend the scope of application for many-body perturbation theory through development of approximate methodologies.  Finally, in collaboration with experimental activities, we explore the fundamental characteristics of several nanomaterials systems including electron transport through nanoscale junctions and epitaxial graphene.


  • B.A.: Reed College, 1980
    • Major: Physics
  • PhD: University of California, Berkeley, 1986
    • Theoretical Condensed Matter Physics
    • Dissertation Title: Exchange and Correlation in Semiconductors and Insulators

Professional Appointments

  • 2007 – present: Group Leader, Theory and Computation Group
    • Center for Functional Nanomaterials, Brookhaven National Laboratory
  • 2006 – present: Physicist
    • Center for Functional Nanomaterials, Brookhaven National Laboratory
  • 2006 – present: Adjunct Senior Research Scientist
    • Center for Integrated Science and Engineering, Columbia University
  • Spring 2005: Adjunct Professor
    • Department of Electrical Engineering, Columbia University
  • 2003 – 2006: Senior Research Scientist
    • Department of Applied Physics and Applied Mathematics, Columbia University
  • 2001 – 2002: Consulting Member of Technical Staff
    • Semiconductor Photonics Research Department, Agere Systems
  • 1997 – 2001: Supervisor, Device & Materials Physics Group
    • Semiconductor Photonics Research Department
  • 1988 – 1997: Member of Technical Staff
    • Bell Laboratories
  • 1986 – 1988: Postdoctoral Member of Technical Staff
    • Bell Laboratories

Selected Publications & Research Highlights

S.V. Aradhya, M. Frei, M.S. Hybertsen, and L. Venkataraman, Van der Waals Interactions in Metal-Organic Interfaces at the Single-Molecule Level, Nature Materials doi:10.1038/nmat3403, 2012.

Z.-L. Cheng, R. Skouta, H. Vazquez, J.R. Widawsky, S. Schneebeli, W. Chen, M.S. Hybertsen, R. Breslow, and L. Venkataraman, In situ Formation of Highly Conducting Au-C Contacts for Single Molecule Transport, Nature Nanotechnology 6, 353, 2011.

W. Kang and M.S. Hybertsen, Quasiparticle and Optical Properties of Rutile and Anatase TiO2, Physical Review B 82, 085203, 2010.

X. Shen , J. Wang, Y.A. Small, P.B. Allen, M.V. Ferneandez-Serra, M.S. Hybertsen, and J.T. Muckerman, Photocatalytic Water Oxidation Process at the GaN(1010)–Water Interface, Journal of Physical Chemistry C 114, 13695, 2010.

P. Sutter, M.S. Hybertsen, J.T. Sadowski, and E. Sutter, Electronic Structure of Few-Layer Epitaxial Graphene on Ru(0001), Nano Letters 9, 2654, 2009.

Group leader Mark Hybertsen explains that his group works in collaboration with experimental colleagues to identify structures with particular functional capabilities.