Efthimios Kaxiras

Efthimios Kaxiras

  • John Hasbrouck Van Vleck Professor of Pure and Applied Physics
  • Director, Institute for Applied Computational Science
  • Associate, Harvard University Center for the Environment
  • Participant, Nanoscale Science and Engineering Center
  • Faculty Associate, Center for Nanoscale Systems
  • Area Co-Chair for Applied Mathematics


The modern theory of materials, based on the quantum theory of solids and powerful computational methods, makes it possible to apply the theoretical concepts to realistic situations. This allows researchers to explain experimental findings in great detail, as well as to make predictions about possible new structures and materials with interesting behavior.

Our group explores these possibilities for applications to important scientific questions, like the microscopic origin of complex phenomena in materials, for example, the brittle-to-ductile transition in solids. We are also interested in using these theoretical tools to address societal needs, such as the development of novel materials for efficient solar energy conversion or for better energy storage devices, as well as problems related to biomolecules, like DNA, and their interaction with materials such as carbon nanotubes and graphene. All these research topics can lead to better understanding of fundamental issues in the behavior of materials, or to solutions for practical problems in energy and biomedical applications.

Contact Information

Nickname: Tim
Office:Lyman 339
Office Phone:(617) 495-7977
Office Fax(617) 496-2545
Lab Name:Computational Physics and Materials Theory Group
Assistant:Deni Peric
Assistant Office:Pierce Pierce Hall 225
Assistant Phone:(617) 495-3838
Research Mgr: Sarah Lefebvre

Primary Teaching Area

Positions & Employment

Harvard School of Engineering and Applied Sciences/Harvard Department of Physics

  • 2010-Present: John Hasbrouck Van Vleck Professor of Pure and Applied Physics
  • 2010-Present: Director, Institute for Applied Computational Science
  • 1998-2009: Gordon McKay Professor of Applied Physics and Professor of Physics

Laboratory for Multiscale Modeling of Materials, Institute of Materials, Swiss Federal Institute of Technology, Lausanne (EPFL)

  • 2009-2010: Professor of Materials Science

Initiative in Innovative Computing at Harvard University

  • 2008-2009: Director

Biomedical Research Institute, FORTH Ioannina, Greece

  • 2002-2004: Director

Department of Materials Science and Technology, University of Ioannina

  • 2002-04: Acting Department Chair and Visiting Professor
Materials Research Science and Engineering Center at Harvard University
  • 2001-2002: Associate Director
Harvard Division of Engineering and Applied Sciences/Harvard Department of Physics
  • 1995-1998: Associate Professor of Physics and Applied Physics
  • 1991-1995: Assistant Professor of Physics and Applied Physics

Complex Systems Theory Branch, Naval Research Laboratory, Washington

  • 1989-1991: Consulting Research Physicist

IBM Research Division, T.J. Watson Research Center, Yorktown Heights

  • 1987-1989: Postdoctoral Research Associate

Other Experience & Professional Membership

  • Member, American Physical Society
  • Member, Materials Research Society
  • Member, American Chemical Society
  • Member, Sigma Xi - Scientific Research Society
  • Member, Institute of Physics
  • Society of Industrial and Applied Mathematics
  • Editorial Board Member of: Modelling and Simulation in Materials Science and Engineering, Computational Science and Engineering, SIAM Book Series, Journal of Computer-Aided Materials Design, Surface Review and Letters, International Journal for Multiscale Computational Engineering, Computing in Science and Engineering


  • IBM Research Division Award, 1991
  • IBM Predoctoral Fellowship, 1985-87
  • Chartered Physicist and Fellow of the Institute of Physics (London), since 1999
  • Fellow of the American Physical Society, since 2003