Modelling

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Modelling of electronic and structural properties of nanostructured devices

During the past two years, the demonstrated limits of controlled, coherent electron dynamics in nanosystems have been extended by an order of magnitude.  Examples include: single spin dynamics in semiconductor quantum dots on timescale up to a microsecond, electronic interferometers in GaAs, micrometer-scale coherent transport in nanotubes. The eventual realisation of molecular electronics will provide ultra-dense, low-power, low-cost circuitry and novel sensor technologies for pressure, acceleration and radiation, along with chemical sensors capable of detection and analysis of a single molecule.

The proposed research aims to develop new modelling techniques for reliably predicting and controlling electronic charge and spin transport through single molecules which will enable the rational design of future molecular-electronic devices. Such  numerical methods will be developed in particular for the modelling of properties of coupled quantum dots with both Coulomb and electron-phonon interactions which will yield accurate solutions for regimes hitherto unreachable. Detailed ab initio calculations based on our experience will be used to implement new treatment of correlation effects in these systems by further increasing the functionality of available theoretical tools, e.g., spin-density-renormalization theory (spin-DFT) developed recently for the analysis of quantum point contacts.

Using the ab-initio methods based on the DFT we will simulate new materials including metallic or semiconducting nanowires and metallic nanowires attached to the steps on silicon  or sapphire surfaces. All these materials represent a base for the development of quantum computing or molecular sensors.  The output of  such DFT simulations are reliable electron energies and energies which, enable one to determine the  crystal or molecular structures as well as to predict different physical, e.g., mechanical or electrical properties.