Some remarks on discrete and semi-discrete transparent boundary conditions for solving the time-dependent Schr\"odinger equation on the half-axis

TL;DR

This paper analyzes discrete and semi-discrete transparent boundary conditions for the time-dependent Schrödinger equation, simplifying their forms, discovering kernel equivalences, and evaluating numerical errors through experiments.

Contribution

It simplifies the discrete TBCs, proves kernel bounds, and compares discrete and semi-discrete TBCs, providing new insights into their relationship and numerical accuracy.

Findings

Discrete convolution kernels in TBCs are independent of spatial step size h.

Discrete and semi-discrete TBC convolutions coincide for certain schemes.

Numerical experiments show small absolute errors when replacing discrete TBCs with semi-discrete ones.

Abstract

We consider the generalized time-dependent Schr\"odinger equation on the half-axis and a broad family of finite-difference schemes with the discrete transparent boundary conditions (TBCs) to solve it. We first rewrite the discrete TBCs in a simplified form explicit in space step $h$. Next, for a selected scheme of the family, we discover that the discrete convolution in time in the discrete TBC does not depend on $h$ and, moreover, it coincides with the corresponding convolution in the semi-discrete TBC rewritten similarly. This allows us to prove the bound for the difference between the kernels of the discrete convolutions in the discrete and semi-discrete TBCs (for the first time). Numerical experiments on replacing the discrete TBC convolutions by the semi-discrete one exhibit truly small absolute errors though not relative ones in general. The suitable discretization in space of the semi-discrete TBC for the higher-order Numerov scheme is also discussed.