RSDFT-NEGF transport simulations in realistic nanoscale transistors

Abstract The paper presents a device simulator for computing transport characteristics from first principles. developed computer program effectively performs large-scale parallel calculation of quasi-one-dimensional quantum in realistic nanoscale devices with thousands atoms the cross section area channel. Our is based on real-space Kohn–Sham Hamiltonian density functional theory and improved numerical algorithms reducing computational burden non-equilibrium Green’s function (NEGF) method. Several improvements have been introduced constructing reduced model original Kohn-Sham implementing R-matrix scheme NEGF simulations.