Lead Green's functions from quadratic eigenvalue problems without mode velocity calculations

Abstract

In quantum transport calculations, the proper handling of incoming and outgoing modes for retarded Green's functions is achieved via the lead self-energies. Computationally efficient and accurate methods to calculate the self-energies are thus very important. Here we present an alternative method for calculating lead self-energies which improves on a standard approach to solving quadratic eigenvalue problems that arise in quantum transport modeling. The method is based on a perturbative analysis of the generalized Schur decomposition to determine the relevant set of eigenvalues for transmitting modes. This allows us to circumvent finding the velocities of the modes (left- or right-moving) that are needed in order to calculate the lead Green's function from translationally invariant Green's functions. This saves computational time irrespective of the value of the imaginary part added to the energy. We compare our method with two existing methods---a popular iterative method and a standard eigenvalue method that explicitly calculates the velocities of the propagating modes. Our comparison shows that both eigenvalue methods are more robust than the iterative method. Furthermore, the comparison also shows that above a small threshold of propagating modes, the standard eigenvalue method requires extra computation time over our perturbation method. This excess of computation time grows linearly with the number of propagating modes.