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

拟开展的工作分为两部分。第一部分是密度泛函模型的发展及其高效的数值实现，目的是为AT和纳米结构的表面提供有效的表面势，尽可能地再现已知的表面电子结构，包括表面态、映像态和特定晶体取向的带隙位置。在拟议工作的第二部分，这些势将作为动态研究弹丸和表面之间的电子交换的输入。从技术上讲，这一部分将基于三维数值网格上的单电子含时薛定谔方程的直接数值积分，使用波包传播

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