Computational materials design and processing: perspectives for atomistic approaches

Theoretical and computational methods on the atomistic level have now matured to a point where their impact on the design of materials and their processing is becoming evident. This contribution provides an overview and critical assessment of the major current computational approaches with special emphasis on density functional methods. This is illustrated by characteristic examples including the chemisorption of a silane molecule on reconstructed Si(001) surfaces, the adhesion of NH3 to a CuO(111) surface, structural properties of LaNi5, the optical properties of ruby, and the magnetic properties of Co/Cu heterostructures. Immediate opportunities for atomistic approaches can be found in the development of novel functional electronic, optical and magnetic materials whereas the atomistic simulation of dynamic processes including phenomena such as fatigue and corrosionwhile undeniably atomistic in origin—may need innovative conceptual and theoretical developments in order to bridge the gaps between atomistic, mesoscopic, and macroscopic length and time scales.