GRK 2450:  Tailored Scale-Bridging Approaches to Computational Nanoscience

• Subject Area: Theoretical Chemistry ; Chemical Solid State and Surface Research ; Computer Science ; Materials Science ; Mathematics ; Molecular Chemistry ; Philosophy ; Condensed Matter Physics
• Term: since 2019
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 389000774

The success of modern materials science, physics and chemistry is largely based on the understanding and tailoring of the atomic composition and microstructure of inorganic and organic materials as well as biological systems. Experimental investigations are increasingly augmented by theoretical approaches, yielding unprecedented insights into and control of materials properties. This has wide-ranging implications for the development of new functional materials and devices, with applications in structural materials, electronic devices, solid state surface reactions or biology and medicine. Large-scale material properties and their temporal dynamics are determined by the multi-scale nature of the material itself, from its composition at the atomic scale to its microstructure, which can be multi-scale and hierarchical. For modeling and simulation approaches to be successful in assisting experimental efforts at these various scales, we need integrated approaches which allows to predict the behavior of meso- and macroscopic systems based on their atomistic detail and microstructural features. Central is the understanding and control of a material’s chemistry, which affects the properties on mesoscopic and macroscopic scales. Vice versa, macroscopic properties can have a substantial impact on the processes occurring on the atomic scale. Current multi-scale methods quite successfully - but often only partially - capture this interdependence. Using e.g. continuum models in quantum chemistry, the influence of the environment on molecular properties, such as optical gaps, are readily computed. However, meso- and macroscale processes occur on very different time-scales, which cannot be represented on the micro-level. Further, standard multi-scale methods are limited to the time-scales accessible by the most accurate approach and are therefore not able to access, how macroscopic properties on longer time-scales steer processes at the molecular level, a problem we called enslavement. Many problems exhibit such inherent recursiveness, coupling processes on different time- and/or length-scales. Enslavement has emerged as the central bottleneck for many current multi-scale methods. It is the central aim of this RTG is to find solutions for recursively coupled multiscale problems, which are tailored to the scientific problem at hand.

• DFG Programme: Research Training Groups
• Applicant Institution: Karlsruher Institut für Technologie
• Participating Institution: Albert-Ludwigs-Universität Freiburg; Heidelberger Institut für Theoretische Studien (HITS)
• Spokesperson: Professor Dr. Marcus Elstner
• Participating Researchers: Professorin Dr. Karin Fink; Professor Dr. Martin Frank; Professor Dr. Pascal Friederich; Professorin Dr. Frauke Gräter; Professor Dr. Peter Gumbsch; Professorin Dr. Rafaela Hillerbrand; Privatdozent Dr. Sebastian Höfener; Dr. Mariana Kozlowska; Dr. Tomas Kubar; Professor Dr. Lars Pastewka; Professor Dr. Alexander Schug; Professor Dr. Felix Studt; Professor Dr. Wolfgang Wenzel