(Georgia Institute of Technology, 2008-09-28)
Chou, Mei-Yin; Umrigar, Cyrus; Landman, Uzi; Wang, Xiao-Qian
We are conducting first-principles simulations of the atomic configurations, electronic
structure, dynamic properties, and transport in semiconductor nanowires and
nanostructures using computational methods based on density functional theory and
quantum Monte Carlo approaches. Specific projects include calculations of the band gap
and optical properties of various semiconductor nanowires, transport in the presence of
aluminum contact electrodes, vibrational and thermal properties of nanostructures, and
electron correlation in two-dimensional quantum dots. We have also worked on the
formulation of superconductivity-induced contributions to the cohesive energy and
elongation-forces in metallic nanowires.