Solution of the Schr\"odinger equation using exterior complex scaling and fast Fourier transform

TL;DR

This paper introduces a novel method combining exterior complex scaling with the split-operator Fourier transform technique to improve numerical solutions of the time-dependent Schrödinger equation, effectively handling boundary reflections.

Contribution

It presents the first integration of ECS with SO-FFT for TDSE and develops an ECS-compatible FFT preconditioner for stationary Schrödinger problems.

Findings

Enhanced suppression of unphysical wave reflections

Improved efficiency in solving TDSE with outgoing boundary conditions

Effective preconditioning for stationary Schrödinger equation

Abstract

The split-operator pseudo-spectral method based on the fast Fourier transform (SO-FFT) is a fast and accurate method for the numerical solution of the time-dependent Schr\"odinger-like equations (TDSE). As well as other grid-based approaches, SO-FFT encounters a problem of the unphysical reflection of the wave function from the grid boundaries. Exterior complex scaling (ECS) is an effective method widely applied for the suppression of the unphysical reflection. However, SO-FFT and ECS have not been used together heretofore because of the kinetic energy operator coordinate dependence that appears in ECS applying. We propose an approach for the combining the ECS with SO-FFT for the purpose of the solution of TDSE with outgoing-wave boundary conditions. Also, we propose an effective ECS-friendly FFT-based preconditioner for the solution of the stationary Schr\"odinger equation by means of the preconditioned conjugate gradients method.