Workshop Force Fields 2014
Workshop, 3-5 November 2014, Jülich Supercomputing Centre, Forschungszentrum Jülich, Germany
Force Fields: From Atoms to Materials
Goals
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.
Proceedings
The journal "Modelling and Simulation in Materials Science and Engineering" (MSMSE) has agreed to publish a special issue on the theme of our workshop. We have asked invited speakers to contribute to this issue. We also solicit manuscripts from all other participants with a deadline of November 1, 2014. However, we may not be in a position to recommend every single submission to be included in the proceedings issue.
All manuscripts forwarded to MSMSE will undergo a regular peer-review process.
The proceedings issue can be found at Modelling and Simulation in Materials Science and Engineering" (MSMSE) Vol. 23, Number 7, October 2015, Focus section on semi-empirical interatomic potentials.
Martin H. Müser (chair), Forschungszentrum Jülich, Institute for Advanced Simulation, JSC, Germany
Konstantin Smirnov, LASIR, CNRS - Université de Lille 1, France
Lars Pastewka, Fraunhofer IWM, Freiburg, Germany
Toon Verstraelen, Ghent University, Center for Molecular Modeling, Belgium
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