Orbital eigenchannel analysis for<i>ab initio</i>quantum transport calculations
Orbital eigenchannel analysis for<i>ab initio</i>quantum transport calculations
We show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles transmission matrix reduced to selected scattering cross-sections. As an example, the orbital nature of the eigenchannels in the case …