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Workshop Force Fields 2014

Force Fields: From Atoms to Materials

03.11.2014 09:00 Uhr
05.11.2014 17:00 Uhr
Jülich Supercomputing Centre, Rotunde, Geb. 16.4, R. 301

Force fields remain, and will remain, an indispensable tool for studying many-particle systems ranging from simple metals or ceramics to chemically heterogeneous systems including composite materials or biological molecules. The main advantage of force fields is their modest computational cost compared to first-principle based approaches. However, in order to be both accurate and transferable, effective potentials need to be constructed properly to reflect the intricate quantum mechanics responsible for interatomic bonding and repulsion. Despite great progress during the last few decades, an abundance of materials cannot yet be simulated meaningfully in terms of classical force fields, in particular when defects, bond breaking, or chemical reactions matter.

Our goal is to have a focused workshop on the construction of classical force fields while considering a broad variety of models such as bond-order, polarizable, charge-transfer, and embedded-atom potentials. Anticipated topics also include the bottom-up and the top-down construction of force fields, machine-learning strategies as well as databases for interatomic potentials. It is expected that the meeting will reflect a current state of the ongoing developments and of recent results in this field. The workshop aims at informal discussions, free exchange of ideas, and at the creation of new collaborations.