Multiscale modeling

© Fraunhofer IWM

Continuum description of processes and materials requires reliable constitutive material equations to successfully predict material and component behavior. In the past, an empirical formulation of these constitutive laws was usually the only possibility. Now, however, they can be reduced to their basic mechanisms through mesoscopic, atomistic, and quantum mechanical modeling and significantly improved. Scale coupling allows for a seamless description of material systems through elementary electronic and atomistic processes, where information is passed from the nano scale to the macro scale by means of a simulation chain.

 

 

Publications

 

Würdemann, R.; Walter, M.,  Charge transfer excitations with range separated functionals using improved virtual orbitals, Journal of Chemical Theory and Computation 14/7 (2018) 3667-3676 Link

Fiedler, J.; Thiyam, P.; Kurumbail, A.; Burger, F.A.; Walter, M.; Persson, C.; Brevik, I.; Parsons, D.F.; Boström, M.; Buhmann, S.Y., Effective polarizability models, The Journal of Physical Chemistry A 121/51 (2017) 9742-9751 Link

 

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