James R. Chelikowsky

jrc@ices.utexas.edu

ICES Chair of Computational Materials
Professor of Chemistry, Physics and Chemical Engineering, Faculty
Director, Center for Computational Materials

Research Group

Center for Computational Materials

Education

BS, Kansas State University, 1970
PhD (Solid State Physics), University of California at Berkeley, 1975

Affiliations

Institute for Computational and Engineering Sciences

Computational Materials Science

One of the most dramatic scientific and technological achievements of the past century has been the invention of the transistor and related devices. As these devices become smaller and approach the nanoscale, many questions arise. Design rules for transport based on simple Ohmic behavior and digital off/on field effect transistor function will become suspect, as quantum effects will dominate this size regime. We will need to understand the nature of quantum effects in electronic materials in this size regime so that we can properly exploit them. Alternatively, we might consider new materials, which may be more amenable for the construction of electronic devices at small dimensions. It may be that other materials such as carbon or “plastics” will be incorporated into the next generation of devices.

Work in our group is focused on such issues. We employ advanced computational methods to examine the structural and electronic properties of electronic materials such as semiconductor or metal films, nanoparticles and quantum dots, and dielectrics. Our computational methods are developed in conjunction with computer scientists and applied mathematicians.

Chemical Engineering Physics

Representative Publications

E. Ko, M. M. G. Alemany and J.R. Chelikowsky "Viscosities of liquid CdTe near melting point from ab initio molecular dynamics calculations" J. Chem. Phys. 121 (2004): 942.

S. Li, M.M.G. Alemany and J.R. Chelikowsky "Ab initio calculations for the photoelectron spectra of vanadium clusters" J. Chem. Phys. 121 (2004): 5893.

D.V. Melnikov and J.R. Chelikowsky "Quantum confinement in phosphorus-doped silicon nanocrystals" Phys. Rev. Lett. 92 (2004): 046802.

L. Kronik, M. Jain, and J.R. Chelikowsky "Electronic structure and spin-polarization of MnGaP" Appl. Phys. Lett. 85 (2004): 2014.

S. Ogut, R. Burdick, Y. Saad, and J.R. Chelikowsky "Ab Initio Calculations for the Large Dielectric Matrices of Confined Systems" Phys. Rev. Lett. 90 (2003): 127401.