ITR: Modelling and simulations of quantum phenomena in semiconductor structures of reduced dimensions
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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.