Quantum transport through two-dimensional nanocavities

Abstract

In this thesis work, we present a highly-optimized numerical simulation framework for performing transport calculations in a non-interacting equilibrium. The algorithm has been designed in accordance with the Landauer-Büttiker approach to quantum transport. We outline the algorithm and demonstrate its flexibility and versatility in three different transport scenarios: a single state molecular junction, a two-state molecular junction and a nanocavity with a potential barrier. We study transmission, conductance, and current flowing through these systems. The behavior of the numerical results of the transport simulations has been found to be in good agreement with the theory. We motivate the usage of the algorithm implemented in the TINIE software package in the context of quantum scarring phenomena and non-zero uniform magnetic fields.