Computational Nanotechnology: From Clusters to Devices

This contribution describes recent applications of supercomputers to describing phenomena occurring on the nanometer scale, which evade direct experimental observation. Dependable ab initio calculations can determine, whether all-carbon nanostructures may become metallic or even magnetic. Computer simulations help us understand, how to design nanostructures with unusual properties, such as high thermal conductivity, thermal contraction, and even nanoscale bonding systems for NEMS devices.