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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 56: Focus: Computational Methods for the Energy Transition: Paving the Road to Future Materials and Storage Systems - organized by Stephan Kramer and Jochen Zausch

CPP 56.5: Hauptvortrag

Donnerstag, 4. April 2019, 16:45–17:15, H14

Numerical Simulation and Machine Learning in Virtual Materials Design — •Jan Hamaekers — Fraunhofer Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin, Germany

An essential basis for designing novel materials is the understanding of their properties on the nanoscale and their effects on the macroscale. Besides theory, experiment and measurement, computational science established themselves as a new field in research and development over the last decades. In particular multiscale modeling and efficient numerical simulation techniques are powerful tools in the framework of materials design. The large amount of newly generated data from experiments and simulations together with new techniques of data analysis and machine learning have recently opened the new promising field of data-driven research. In this talk we will give on overview on selected topics in computational and data-driven science and on our recent research results and software tools.