Chebyshev expansion for Impurity Models using Matrix Product States

Abstract: We improve a recently developed expansion technique for calculating real frequency spectral functions of any one-dimensional model with short-range interactions, by postprocessing computed Chebyshev moments with linear prediction. This can be achieved at virtually no cost and, in sharp contrast to existing methods based on the dampening of the moments, improves the spectral resolution rather than lowering it. We validate the method for the exactly solvable resonating level model and the single impurity Anderson model. It is capable of resolving sharp Kondo resonances, as well as peaks within the Hubbard bands when employed as an impurity solver for dynamical mean-field theory (DMFT). Our method works at zero temperature and allows for arbitrary discretization of the bath spectrum. It achieves similar precision as the dynamical density matrix renormalization group (DDMRG), at lower cost. We also propose an alternative expansion, of 1-exp(-tau H) instead of the usual H, which opens the possibility of using established methods for the time evolution of matrix product states to calculate spectral functions directly.