Elimination of spurious oscillations on photoemission spectra

Abstract

We present a method for accurately computing transition probabilities in one-dimensional photoionization problems. Our approach involves solving the time-dependent Schrödinger equation and projecting its solution onto scattering states that satisfy the correct incoming or outgoing boundary conditions. Conventionally, the photoelectron emission spectrum is obtained by projecting the time-evolved wave function onto the stationary continuum eigenstates of the unperturbed, time-independent Hamiltonian. However, when the spatial potential is symmetric, both the initial bound state and the final continuum states exhibit well-defined parity. The propagated wave function retains structural features of the initial bound state, including its parity. As a result, changes in the parity of the continuum states can introduce substantial variations in the projections, leading to spurious oscillations in the computed electron emission spectrum. Our method circumvents this issue by employing scattering states without defined parity. Furthermore, it enables the calculation of directional emission, making it possible to study emission asymmetries. To illustrate the capabilities of our scattering projection method, we analyze the partial differential photoionization probabilities of Al(111) metallic surfaces under short laser pulses at grazing incidence.