Oberseminar Numerische Mathematik / Scientific Computing
Sandro Jahn
Helmholtz-Zentrum Potsdam, Deutsches GeoForschungsZentrum GFZ
Atomic-scale modeling of Earth materials
Abstract:
The accuracy and reliability of an atomic scale model for a complex material heavily relies on the choice of the particle interaction potential. While traditionally simple and computationally cheap classical interaction potentials were used, first-principles electronic structure methods based on density-functional theory (DFT) have become much more powerful recently. The latter are also effectively used to improve the classical models that are still needed for accessing big systems and long time scales. Besides reviewing some methodological aspects of atomic-scale modeling, I will present applications of those methods to Earth materials, which include minerals, melts and fluids.
| Datum: | 18.01.10 | Zeit: | 17:00 Uhr | Ort: | FU Berlin, Institut für Mathematik, Arnimallee 6, 14195 Berlin. | Raum: | 032, Erdgeschoss |