Organizers: Luigi Delle Site, Carsten Hartmann

Abstract:

The accurate calculation of (relative) free energies is one of the key problems in statistical mechanics. For example, the calculation of interface free energies in situations when there is strong coupling between subsystems can become computationally infeasible by standard thermodynamic integration or particle insertion methods. On the other hand, being able to quantify system-environment interactions is crucial to determine, e.g., the minimum size of a simulation box in a molecular dynamics simulation or to assess the degree on non-Markovianity under coarse-graining. This minisymposium aims at discussing both computational and theoretical challenges related to the micro-macro passage in particle systems. A particular focus will be on estimating thermodynamic potentials and quantifying finite size and memory effects.