Implementing exact absorbing boundary condition for the linear one-dimensional Schrödinger problem with variable potential by Titchmarsh-Weyl theory

Abstract

A new approach for simulating the solution of the time-dependent Schrödinger equation with a general variable potential will be proposed. The key idea is to approximate the Titchmarsh-Weyl m-function (exact Dirichlet-to-Neumann operator) by a rational function with respect to a suitable spectral parameter. With the proposed method we can overcome the usual high-frequency restriction for absorbing boundary conditions of general variable potential problems. We end up with a fast computational algorithm for absorbing boundary conditions that are accurate for the full frequency band