Transparent boundary conditions for time-dependent electron transport in the R-matrix method with applications to nanostructured interfaces

TL;DR

This paper develops transparent boundary conditions within the R-matrix framework to accurately simulate time-dependent electron transport in nanostructured interfaces, crucial for photovoltaic device modeling.

Contribution

It introduces a novel implementation of transparent boundary conditions using the R-matrix method for time-dependent quantum transport simulations.

Findings

Effective simulation of wave transmission and reflection at system boundaries.

Application to nanostructured interfaces relevant for photovoltaics.

Enhanced accuracy in modeling large-scale time-dependent processes.

Abstract

Transparent boundary conditions for the time-dependent Schrodinger equation are implemented using the R-matrix method. The employed scattering formalism is suitable for describing open quantum systems and provides the framework for the time-dependent coherent transport. Transmission and reflection of wave functions at the edges of a finite quantum system are essential for an accurate and efficient description of the time-dependent processes on large time scales. The approach is used here to describe time-dependent transport across nanostructured interfaces relevant for photovoltaic applications.