paper

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

arXiv:1506.02993 · doi:10.1016/j.cpc.2016.08.007

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.

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