ABOUT

In the last two decades simulation has emerged as the third fundamental paradigm of science, beside theory and experiment.

The role of computers in science is twofold. On one hand, using them one can solve equations which could not be tackled by analytical methods: this allows to measure theories, in a similar way as natural phenomena are measured by experiments, the ultimate goal of science being the insight and understanding gained from the comparison of these two kinds of measure. On the other hand, computer simulations are virtual experiments in which our representation of the physical reality, though necessarily schematic and simplified, can be tuned and varied at will down to atomic details.

When real experiments can be done, simulations give predictions, interpretations, as well as a very accurate assessement of theories and models. In other cases (actually the most interesting) computers allow to simulate properties and processes which cannot be observed in the laboratory, thus providing a unique insight into the system being studied. Simulations prompt thus the inspiration for new theories and models similarly to what real experiments do.

Italian physicists, particularly those of the Trieste theory pole, are leading actors in the numerical simulation of matter at the atomic scale. This excellence is presently being achieved within individual groups: innovation in some fast developing areas is limited by the available resources and by the lack of cross-fertilization from neighboring yet poorly communicating communities.

DEMOCRITOS will expand the current activities towards computational molecular biophysics and new areas of materials science.

Staying at the forefront of this rapidly advancing field requires the deploiment of dedicated hardware and human resources in a similarly way as large facilities are necessary to even conceive certain experimental enterprises. In order to optimize the use of available resources, as well as the synergies that DEMOCRITOS will create, our action will be deployed by implementing a 'distributed virtual laboratory'.

Such a laboratory will be strongly supported by SISSA and by CINECA, the leading Italian super-computing center in Bologna, committed in fact to be one of its founding partners. Large computer resources will be provided by SISSA and CINECA. SISSA will also provide full logistic support, as well as many of the senior investigators of the Center, while CINECA will provide technical support, as well as additional personnel fully dedicated to the activities of the Center.

DEMOCRITOS will be an inter-disciplinary forum where condensed-matter physicists, materials scientists, and chemists will carry on coordinated research at the leading edge of computational materials science.

Research in the CRS will cover a large spectrum of competences ranging from phenomenology to theoretical physics and chemistry, down to algorithmics and numerical analysis, to end with a limited but well targeted expertise in those areas of information technology relevant to our applications.

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