Abstract

We combine large-scale, ab initio electronic structure calculations and the maximally-localised Wannier function (MLWF) approach in order to study the electronic properties of complex nanostructures. MLW Fs provide an accurate, localised, minimal basis set in which to diagonalise the Hamiltonian. In the MLWF basis, Hamiltonians for large, complex systems can be constructed directly from the short-ranged Hamiltonians of smaller constituent units by performing full first-principles calculations on either periodically-repeated or isolated fragments. We present preliminary application to the cases of DNA helices and silicon nanowires. This work has led to the development of a new open-source code called Wannier90¹ and opens the way to obtaining a more detailed understanding of electronic structure and conductance in realistic nanostructured systems.

¹ A.A. Mostofi, J.R. Yates et al., Wannier90: A tool for obtaining maximally-localized Wannier functions, http://dx.doi.org/10.1016/j.cpc.2007.11.016, http://www.wannier.org