Chelikowsky, James R., Ph.D.

W.A. “Tex” Moncrief, Jr. Chair of Computational Materials

Office: POB 4.324 Mailing Address:
Phone: (512) 232-9083 The University of Texas at Austin
Fax: Department of Physics
Email: 200 E Dean Keeton St. Stop C0400
UT Mail: C0200 Austin, TX 78712-1589

Research Areas: Advanced Materials, Polymers & Nanotechnology, Energy and Modeling & Simulation

Research Group Website

Research Presentation for Prospective Graduate Students

Educational Qualifications

Ph.D., Physics, The University of California at Berkeley (1975)
B.S., Physics, Kansas State University (1970)


  • Quantum models for functionalized nanostructures
  • Simulations of liquids and crystal growth
  • “Green magnetism” and dilute magnetic semiconductors
  • Defects in oxides
  • Materials informatics
  • High performance algorithms for the electronic structure problem

Awards & Honors

Aneesur Rahman Prize for Computational Physics from the American Physical Society (2013)
Fellow of the Materials Research Society (2011)
Fellow of the American Association for the Advancement of Science (2007)
David Adler Lectureship Award from the American Physical Society (2006)
David Turnbull Lectureship Award from the Materials Research Society (2001)
Guggenheim Fellow (1996)
Fellow of the American Physical Society (1987)

Selected Publications

  • K.H. Khoo and J.R. Chelikowsky: “First-Principles Study of Vibrational Modes and Raman Spectra in P-Doped Si Nanocrystals,”  Phys. Rev. B  89, 195309 (2014).
  • N.  Marom, R. A. DiStasio Jr., V.  Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko: “Many-body dispersion interactions in molecular crystal polymorphism,”   Ang. Chemie    52, 6629 (2013).
  • N. Sai, R. Gearba, J. R. Tritsch, W.-I. Chan, A. Dolocan, J. R. Chelikowsky, K.Leung, X. Zhu: “Understanding the Interfacial Dipole Field at the CuPc/C60 Interface: Theory and Experiment,”  J. Phys. Chem. Lett.  3, 2173 (2012).
  • T.-L. Chan, J. R. Chelikowsky and S. B. Zhang: ” An effective one-particle theory for formation energies in doping Si nanostructures,” Appl. Phys. Lett. 98, 133116 (2011).
  • N. Sai, K. Leung and J.R. Chelikowsky: “Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics,” Phys. Rev. B 83, 121309 (2011).
  • J.R. Chelikowsky, T.-L. Chan, M.M.G Alemany and G. Dalpian: “Computational studies of doped nanostructures,” Rep. Prog. Phys. 74, 046501 (2011).
  • J.R. Chelikowsky: “Algorithms for Predicting the Physical Properties of Nanocrystals and Large Clusters,” Computational Nanoscience , Computational Nanoscience, RSC Theoretical and Computational Chemistry Series No. 4, editor: Elena Bichoutskaia, (Royal Society of Chemistry, London, 2011), p. 1.
  • J.R. Chelikowsky: “Electrons in Semiconductors: Empirical and ab initio Pseudopotential Theories,” Bhattacharya P, Fornari R and Kamimura H, (eds.), Comprehensive Semiconductor Science and
    Technology , volume 1, pp. 1–41 (Elsevier, Amsterdam, 2011).
  • J.R. Chelikowsky: “Tools for Predicting Nanomaterial Properties,” Handbook of Nanophysics 1 , K. Sattler, editor in chief. (Taylor and Francis, Boca Raton, 2011), p.3-1.
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