Quantum Dynamics in Particle Interactions with Atomically Flat and Nano-Structured Surfaces

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The proposed work is divided into two parts. The first part consists in the developmentof density functional models and their efficient numerical implementation with the goal ofproviding effective surface potentials for at and nano-structured surfaces that reproduceto the extent possible the known surface electronic structure, including surface states,image states, and the position of band gaps for specific crystal orientations. In thesecond part of the proposed work, these potentials will serve as input for the dynamicalinvestigation of electron exchange between a projectile and the surface. Technically,this part will be based on the direct numerical integration of the one electron timedependent Schreodinger equation on a three dimensional numerical grid, usingwavepacket propagation