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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