Computer simulation of atomistic processes is an important tool in understanding the properties of condensed matter at a microscopic level. The best way to reproduce the rich variety of experimentally observed effects in the simulation is to use the quantum mechanical description of the ion-electron interactions in a solid. Such calculations although increasingly popular make high demands on the computing power available. The systems of practical interest to surface physics include at least hundreds (or even thousands) of atoms, and their ab initio study inevitably requires parallel supercomputers. In this paper the authors describe the total energy calculations of the adsorption and migration properties of a single Ge adatom on the Si(100) surface. This system is typical in complexity for modern large scale simulations and presents a good test case to show the methodology and its application to surface science problems.
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Toward teraflop computing and new grad challenge application
