CECAM - Back to the future: Molecular simulation 40 years after VarennaBack to the future: Molecular simulation 40 years after Varenna

Molecular simulation has grown to be an important branch of fundamental and applied science that contributes to advances in domains ranging from materials to molecular therapeutic. The seeds of this success were planted in the 1950’s by pioneers like Berni J. Alder and Anees Rahman and cultivated, in Europe and beyond, by the creation of CECAM in 1969. In 1985, the relatively young community of practitioners met in Varenna for a school that established molecular simulations as an independent scientific activity, capable to bring realism to the physical modeling of condensed matter, and mature enough to plan for collaborations with other areas such as biophysics, non-linear dynamics and even high energy physics. Techniques ranging from classical to quantum simulations were presented, and their application to ergodic theory, the study of liquids and anharmonic solids, charged systems, materials, biochemistry, and biophysics, explored by experts who would later become leaders in the field.

We propose to mark the 40th(ish) anniversary of this important event by considering the state-of-the-art and, more importantly, the future of simulation and modelling in an evolving scenario in which emerging approaches and technologies pose new (existential?) questions and offer exciting opportunities to the field. Theory, algorithms, and applications across the scales, in machine learning for simulators, out-of-equilibrium, and for the quantum world will be discussed for their intrinsic scientific interest, and to trigger a discussion on how molecular simulations, interpreted in the broad sense embodied by our participants, can best continue to play a central role in fundamental and applied science.

Back to the future: Molecular simulation 40 years after Varenna

Location: Rome, Italy

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