CECAM workshop on:

Reactive classical potentials versus hybrid methods:
toward chemical complexity

Motivation and objectives

The proposed workshop is a natural continuation of the CECAM-SIMU workshop held in July 2002 at CECAM on ``Upscaling from ab initio to Molecular Dynamics: Interatomic Potentials and Hybrid Methods'' (J.-B. Maillet, T.C. Germann and A. Strachan) with a change of focus based on the discussions and conclusions of the previous workshop. The workshop in 2002 was concerned with accurate atomistic simulations of various materials (metal alloys and oxides, organics, high-energy materials, and biological systems) using reactive force fields and hybrid embedding schemes.

It was clear that a great deal of effort is being devoted to developing the computational tools to study complex materials and
processes (complex chemistry and phase transitions, large length and time scale simulations, etc.) and important progress has been
made in various areas. It was also clear that: (i) further developments in the atomistic methodologies are required in order to solve outstanding problems in science and technology. These problems (in "real" materials, i.e. requiring low-symmetry simulated systems of nanometric scale or bigger) require more dedicated effort in the direction of handling  chemical complexity. Moreover, (ii) further progress toward the validation of atomistic simulations against accurate experimental data is necessary and(iii) further progress toward linking atomistic simulations to larger-scale models (mesoscopic or macroscopic) needs to be made in order to simulate real conditions for many applications.

Consequently the 2003 workshop will focus on developing reactive (bond order) potentials and multi-scale concurrent (embedding) methods which can be applied to complex materials and processes of scientific or technological importance. We will concentrate on:

In summary, the proposed workshop will bring together world experts in various field such as Physics, Chemistry, Materials Science and Engineering to address critical issues regarding the use of ab initio quantum mechanical methods and data and classical interatomic potentials to perform large-scale simulations of a variety of materials. We will focus on recent advances that allow the study of complex phenomena such as condensed phase chemical reactions.

Since this area of research is in constant development, a key objective of the proposed workshop is to gather and discuss the latest results obtained on complex systems. Also, we plan to take advantage of the workshop to address the status of the web-site that came out of the 2002 workshop, and its possible evolutions (possible extensions include codes, simulation results, and preprints). We also expect that due to the intense current activity and of the many problem remaining open in this field, several collaborations will be initiated or strengthened during this workshop.

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