Undergraduate Research Opportunities

with Rick Matthews

The best research opportunities with me right now are in Ab initio modeling of defects in solids. Natalie Holzwarth and I and our students conduct first principles computer modeling of electronic and structural properties of materials, especially defects.

Many of the most important properties of materials are due to defects. All the color of a ruby comes from just a few parts per million chromium impurities. A Pentium IV processor differs from a worthless piece of silicon only in having a hundred parts per million of the right impurities in the right places.

We model these materials using density functional theory. This theory earned Walter Kohn the 1998 Nobel Prize in Chemistry. This allows one to solve for material properties at reasonable speed knowing only the atomic structure of the material. The term Ab initio is just a Latin way of saying that we are starting with just the information in the periodic table, not fitting results to particular experiments. One advantage of this approach is that one can predict the behavior of materials that have never been synthesized.

Students wishing to participate in this project should have some background in computer programming in any language. There is interesting work for students at any level of preparation. Come visit to learn more!

Rick Matthews
Olin 217
336-758-5340
matthews@wfu.edu

Recent ab intio modeling papers

  1. "A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I atompaw for generating atom-centered functions," accepted for publication in Computer Physics Communications.
  2. "A Projector Augmented Wave (PAW) code for electronic structure calculations, PartII: pwpaw for periodic solids in a plane wave basis," accepted for publication in Computer Physics Communications. A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews.
  3. "Orthogonal polynomial projectors for the projector augmented wave method of electronic structure calculations," N.A.W. Holzwarth, G. E. Matthews, A. R. Tackett, and R.B. Dunning, Phys. Rev. B. 57, 11827 (1998).
  4. "Comparison of the Projector Augmented Wave, Pseudopotential, and Linearized Augmented Plane Wave formalisms for density functional calculations," N.A.W. Holzwarth, G. E. Matthews, R.B. Dunning, A.R. Tackett, and Y. Zeng, Phys. Rev. B. 55, 2005 (1997).
  5. "Toward Ab Initio Modeling of Defects in Insulating Materials," A. Tackett, R. Dunning, Y. Zeng, N. A. W. Holzwarth, G. E. Matthews, Proceedings of the Thirteenth International Conference on Defects in Insulating Materials, Trans Tech Publications, 1997.

Previous undergraduate research students:

Kerry Grow, 1998 - 1999.
Brian Pieslak, 1997 - 1998.
Ryan Hatcher, 1996-1997.
Andrew Jatinen, 1993 - 1995.
Diane Burke, 1993 - 1994.
Benjamin Milner, 1991 - 1993.
Jay Brooks, 1989 - 1990.
Jon Davis, 1987 - 1990.
David Vann, 1987 - 1990.
Deborah Waldron, 1989 - 1990.
Chandran Sabanayagam, 1987 - 1990.
Salman Azhar, 1987 - 1988, honors thesis.
Scott Davis, 1987 - 1988.
Pam Steed, 1986 - 1988.
Carol Jones, 1986 - 1988.
Michael Gregg, 1986 - 1988.
Martha Dameron, 1986 - 1988.
Deborah Wortman, 1983 - 1985
Mark W. Roberson, 1984 - 1986.
Mark A. Durham, 1984 - 1986.
Lawrence H. James, 1982.
Pamela Carter, 1979 - 1981.
Eric Snow, 1979 - 1981.
Diane Solenberger, 1979 - 1981.