Transparent boundary conditions for time-dependent electron transport in the [formula omitted]-matrix method with applications to nanostructured interfaces

Abstract

Transparent boundary conditions for the time-dependent Schrödinger 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. We detail the computational method and point out the numerical advantages stemming from the open system approach based on the R-matrix formalism. The approach is used here to describe time-dependent transport across nanostructured interfaces relevant for photovoltaic applications.