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

Kansas State University, Manhattan KS

Investigators

Abstract

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