Electronic Structure of DNA: A Maximally-Localized Wannier Function Approach

We combine large-scale, \textit{ab initio} electronic structure calculations and the maximally-localized Wannier function approach in order to study the electronic properties of DNA strands. By performing full first-principles calculations on stacked DNA base-pairs, we determine the optimally localized, real-space basis set that is able to describe the infinite one-dimensional system efficiently and accurately. This work opens the way to obtaining a detailed understanding of charge transport and conductance in DNA, bringing closer the prospect of engineering its electronic structure for use in nano-electronic circuits and biotechnology applications.