Mode space in DFTB quantum transport in the nanodevice simulation tool NEMO5

DFT and DFTB models are preferred representation for quantum transport simulations of nanodevices when atomic features such as defects are considered. This paper showcases NEMO5“s new capability to transform nonorthogonal DFT and DFTB models into orthogonal mode space representations, which reduces the numerical costs of DFT- quantum transport and enables the inclusion of virtually all other NEMO5 simulation features.