Density-functional theory within multi-scale modelling

Modeling the changes in materials during everyday use requires a thorough understanding of processes on length and time scales which span several orders of magnitude. Standard simulation techniques are commonly restricted to much smaller ranges in length and time, thus a method hierarchy is desirable to join the virtues of approaches at different scales and employ this synergy for a scale-adapted description of modifications which materials undergo during processing and use. Electronic interactions including optical, magnetic and transport phenomena range at the shortest, the nanoscopic time and length scales. Their proper description provides the basis for more average meso- and macro-scale quantities, thus a precise nano-scale modelling provides the basis for a detailed and quantitative understanding of the macroscopic material piece. Density-functional theory is a computationally efficient numerical tool which provides fast access to the ground-state electronic properties and perturbation expansions yield also observables for more complex physical interactions. Determination of relevant processes at the atomistic scale and suitable averaging then yields input parameters for more meso-/macro-scale particel-based or continuum approaches.