Selective state filtering in NEGF: a method for quantum state sensitivity analysis

Abstract This work introduces a method to assess the impact of specific quantum states in nonequilibrium Green’s function (NEGF)-based transport simulations. The method allows one or several selected states to be removed from the NEGF calculations while preserving the contributions of all other states. This targeted filtering enables a state-resolved analysis of quantum transport. The approach is demonstrated on 1D and 2D transport systems in effective mass models and on the surface states of GaAs quantum well in atomistic tight-binding representation. The density, density of states, and transmission results show the disappearance of the contributions of the selected states, whereas all other states remain unaffected. This approach provides a new diagnostic capability within the general NEGF framework.