Topic: Computing Solids: past, present, future

Speaker: Prof. Stefan Blügel
           Peter Grünberg Institut and Institute for Advanced Simulation,
           Forschungszentrum Jülich and JARA, 52425
           Jülich, Germany

Abstract:

In the past, properties of solids were calculated on empirical models fitted to experimental results. The invention of density functional theory with simple but powerful approximations to the electron-electron interaction let to a disruptive explosion of computing solids on the basis quantum mechanics. The rapid development of computer technology with a compute -power that increases by a factor 1000 every 10 years and the development of appropriate algorithms have had deep impact on science. Of particular significance has been the emergence of realistic simulation of solids. These calculations provide precious insight, replace difficult experiments and predict new phenomena. With the continued increase of computer power the field is developing along different lines of challenges: (1) higher predictability of electronic properties, (2) search of largerconfiguration space, (3) mining a few materials with particular properties out of 100000 compounds, (4) extending the time and length scale of systems studied for nano- and bioscience. Are we prepared for the possibilities that are opened by the potential of computing in the future? I will discuss some of these issues at concrete examples e.g. out of the field of magnetism and spintronics.