Rational Nanoelectronic Device Design - A de nition of anotherGrand

We are currently witnessing rapid advances in atomistic level computations in materials science and condensed matter physics. At the same time working electronic devices are being fabricated on the nanome-ter scale. We will soon reach a cross-over point where the size of the modelled or simulated physical system , at the atomistic (quantum mechanical) level is the same as that of the fabricated device. It will then be possible to model operational characteristics of a nano-device with atomic resolution in quantum limits of operation in \real time". The emergence of a Rational Nanoelectronic Device Design 1] methodology is outlined. Many fundamental outstanding problems remain, but studies of some electronic properties, related to the characteristics of a device, for very large atom-istic systems have already been done. An example of computation is presented for quantum mechanical electronic structure studies of disordered transition metal oxide systems exceeding 500 000 atoms. The model runs at a speed of 9.5 GFLOP/s on a vector-parallel Cray C90 supercomputer and takes about 400 seconds wall clock time to complete.