Campuses:

Real Space Pseudopotentials Applied to Nanoscale Systems

Wednesday, August 1, 2007 - 9:00am - 10:00am
EE/CS 3-180
James Chelikowsky (The University of Texas at Austin)
One of the most challenging issues in materials physics is to
predict
the properties of matter at the nanoscale. In this size
regime, new
structural and electronic properties exist that resemble
neither the
atomic, nor solid state. These altered properties can have
profound
technological implications. Theoretical methods to address
such issues
face formidable challenges. Nanoscale systems may contain
thousands of
electrons and atoms, and often possess little symmetry. I
will
illustrate some recent advances in this area based on new
computational
methods and apply these techniques to systems ranging from
clusters of a
few dozen atoms to quantum dots containing thousands of
atoms.

Recent publications:

Y. Zhou, Y. Saad, M.L. Tiago, and J.R. Chelikowsky:
Parallel
Self-Consistent-Field Calculations via
Chebyshev-Filtered Subspace Acceleration, Phys. Rev. E 74,
066704 (2006).

M.L. Tiago, Y. Zhou, M.M.G. Alemany, Y. Saad, J.R.
Chelikowsky: The
Evolution of Magnetism in Iron from the Atom to the Bulk,
Phys. Rev.
Lett. 97, 147201 (2006).

M. Lopez del Puerto, M.L. Tiago, and J.R. Chelikowsky:
Excitonic
effects and optical properties of passivated CdSe clusters,
Phys. Rev.
Lett. 97, 096401 (2006).