shown that a Fermi level difference between two electrodes can be induced using localized molecular orbitals either within the tight-binding DFT approximation or using the novel multi-space DFT (MS-DFT) approach without employing Green's function methods (see Supporting information S4 for more discussion on MS-DFT). Yet, the requirement of localized orbitals limits the practical applicability of these methods as solid-state DFT codes typically use either plane-wave or a real-space grid bases allowing electrons to delocalize in the entire simulation cell.