Effective sampling of configuration space or There must be a better way!

Speaker: dr hab. Paweł Jochym, prof. IFJ PAN

Affiliation:  Department of Computational Material Science, Institute of Nuclear Physics, Polish Academy of Sciences, Kraków, Poland

Abstract:

Modelling of systems of particles at elevated temperatures requires faithful representation of the thermodynamic ensemble. Usually, we use Molecular Dynamics to generate data for the interaction model. This method, while relatively simple and accurate, is very expensive. Typically, only 1-10% of the generated positions are used in the construction of the model.

The High Efficiency Configuration Space Sampling (HECSS) method, we propose, generates similar thermodynamic configurations with virtually zero overhead. The sampling algorithm, which is at the core of the presented approach, may be also used in other fields which require sampling of the probability distributions (e.g. modelling of the particle detectors).

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