Computational materials science at the cutting edge

Abstract

Material science is a field which cuts through physics, chemistry, biology, and engineering working with an enormous spectrum of different material systems and structures on quite different length and time scale and symmetry, on different degrees of hardness or softness as well as on liquids. The degree to which new functionalities of magnetic clusters, quantum dots, bio-molecules or carbon nanowires can be exploited for specific applications depends heavily on our ability to design devices with optimal behavior in response to external stimulation, such as applied voltage. While the basic physical effects are often well understood, quantitative simulations with predictive power that do not rely on empirical models and parameters pose a major challenge. This is due to the large numerical effort of the calculations, to accurately describe quantum effects at atomic and larger distances. Therefore, modern quantum simulations in material science depend heavily on efficient algorithms and powerful computer hardware. © 2008 Springer-Verlag Berlin Heidelberg.