Quantum dynamics computation of nanowire transport properties

With the rapid increase in the development and modelling of nanodevices, efficient, accurate and general computation of transport properties is required. Research has led to the development of complex nanowires and an understanding of the properties of electron transport. The R-matrix method—introduced by Wigner and Eisenbud—has been applied to a broad range of electron transport problems in nanoscale quantum devices and nanowires. This thesis presents Mathematica packages WignerEisenbud, WignerEisenbud2D and TransmissionCoefficients. The first package uses the Fourier Discrete Cosine Transform to compute the Wigner-Eisenbud functions in dimensionless units for an arbitrary potential in one dimension, and in two dimensions in cylindrical coordinates. The second package applies the R-matrix method to compute the transmission and reflection coefficients for an arbitrary potential in one dimension, and also for two dimensions in cylindrical coordinates. This thesis additionally presents the quantum dynamics of electrons passing through quantum dot potential barriers in nanowires, and develops a new and accurate method—the modified direct method—to compute their total transmission coefficients by solving the time-dependent Schrödinger equation directly. The results obtained from the two methods show close agreement, and both provide physical insights into the electron transport process in nanostructured wires.