Computer Simulation in Condensed Matter: From Materials to Chemical Biology. Vol. 1

The school that was held at the Ettore Majorana Foundation and Center for Scientific Culture (EMFCSC), Erice (Sicily), in July 2005, aimed to provide an up-to-date overview of almost all technical advances of computer simulation in statistical mechanics, giving a fair glimpse of the domains of interesting appli- cations. Full details on the school programme and participants, plus some ad- ditional material, are available at its Web site, http://cscm2005.unimore.itComputer simulation is now a very well established and active field, and its applications are far too numerous and widespread to be covered in a single school lasting less than 2 weeks. Thus, a selection of topics was required, and it was decided to focus on perspectives in the celebration of the 65th birthday of Mike Klein, whose research has significantly pushed forward the frontiers of computer simulation applications in a broad range, from materials science to chemical biology. Prof. M. L. Klein (Dept. Chem., Univ. Pennsylvania, Philadelphia, USA) is internationally recognized as a pioneer in this field; he is the winner of both the prestigious Aneesur Rahman Prize for Computa- tional Physics awarded by the American Physical Society, and its European counterpart, the Berni J. Alder CECAM Prize, given jointly with the Euro- pean Physical Society. The festive session held on July 23rd, 2005, highlighting these achievements, has been a particular focus in this school. In the frame- work of the EMFCSC International School of Solid State Physics Series, the present school was the 34th course of its kind.However, this school can be considered as being the third (and perhaps last?) event in a series of comprehensive schools on computer simulation, 10 years after the COMO Euroconference on “Monte Carlo and Molecular Dy- namics of Condensed Matter systems,” and 20 years after the VARENNA Enrico Fermi Summer School on “Molecular Dynamics of Statistical Mechan- ical Systems.” Comparing the topics emphasized upon in these schools, both the progress in achieving pioneering applications to problems of increasing complexity, and the impressive number of new methodological developments are evident. While the focus of the Varenna School was mostly on Molecular Dynamics (MD) and its applications from simple to complex fluids, the Como school included both Monte Carlo (MC) simulations of lattice systems (from quantum problems to the advanced analysis of critical phenomena in classi- cal systems like the simple Ising model), and the density functional theory of electronic structure up to the Car-Parrinello ab initio Molecular Dynamics techniques (CPMD). At the Erice school, a new focus was put on the para- digma of “Multiscale Simulation”, i.e. the idea to combine different methods of simulation on different scales of length and time in a coherent fashion. This method allow us to clarify the properties of complex materials or biosystems where a single technique (like CPMD or MD or MC etc.) due to excessive needs of computer resources is bound to fail. Good examples presented at this school for such multiscale simulation approaches included MD studies of polymers coupled with a solvent, which is described only in a coarse-grained fashion by the lattice Boltzmann technique and hybrid quantum mechanical/molecular mechanics (QM/MM) methods for CPMD simulations of biomolecules, etc.As a second “leitmotif,” emphasis has been put on rapidly emerging novel simulation techniques. Techniques that have been dealt with at this school in- clude the methods of “transition path sampling” (i.e. a Monte Carlo sampling not intending to clarify the properties of a state in the space of thermodynamic variables, but the properties of the dominating paths that lead “in the course of a