Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Young-Su Lee, Marco Buongiorno Nardelli, Nicola Marzari

We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and th…