Numerical Techniques for Nonequilibrium Steady States
The past 15 years have seen unprecedented progress in the understanding of general nonequilibrium systems. Exact relationships valid arbitrarily far from equilibrium have been discovered , admitting the extension of concepts from thermodynamics beyond the linear response regime. These results generically refer to distribution functions of thermodynamic quantities like heat, work, and entropy production, and thus go beyond mean values and address fluctuations of these quantities. They are increasingly important for nanoscale systems, for which fluctuations not only cannot be neglected but determine, e.g., transport coefficients . Recently, analytical developments have been accompanied by a flourish of novel numerical techniques aimed at lifting the formalism to tackle real-world applications in complex molecular systems [3,4].
We propose a workshop to bring together researchers from multiple disciplines to exchange new ideas on the understanding of nonequilibrium molecular processes. Importantly, this workshop will explore the ways in which numerical techniques can be brought to bear on problems of active, driven, fluctuating, and flowing systems. Compared to the wealth of methods for dynamics governed by detailed balance, advanced numerical algorithms for driven systems are still scarce. In particular, we will target participants who are interested in exploring new implications rendered through importance sampling of non-equilibrium steady states as well as new numerical techniques motivated by the structure of trajectory spaces and path ensembles. This will include researchers working in fields from computational chemistry and physics to applied math.
The program we envision will be multifaceted. One focus will be on bridging the gap between exact relationships and realistic systems in chemistry, biology and physics. This will include sessions devoted to generalizations of path sampling, as well as extensions of traditional many-body methods such as quantum Monte Carlo and DMRG  to calculations in nonequilibrium systems; both areas have seen important recent developments in the last two years. Outstanding questions associated with ensemble equivalence , nonequilibrium phase transitions, and nanoscale transport will be discussed. Beyond specific questions, the aim of this workshop is to bring together researchers from Europe with the eminent community outside Europe working on these problems[7,8].
Benjamin Rotenberg (CNRS and Sorbonne Université) - Organiser
Thomas Speck (Johannes Gutenberg-University Mainz) - Organiser
David Limmer (UC Berkeley) - Organiser