Synopsis: Multi-scale quantum mechanical methods are instrumental to the analysis of condensed phase problems, especially those involve reactive events and/or electronically excited states. In addition to the well-established hybrid quantum mechanical/molecular mechanical (QM/MM) approaches, a number of emerging techniques based on quantum mechanical force fields (Xpol, mDC), linear-scaling quantum mechanical methods (FMO, GMBE), embedding approaches and the coupling between QM and coarse-grained (e.g., Discrete Molecular Dynamics) models also start to be applied to realistic condensed phase problems. To help maximize the impact of these novel developments on the chemical and biological communities, we plan to bring together leading developers and practitioners of these methods to identify the bottlenecks/challenges that limit the applicability of existing methods to large-scale condensed phase problems as well as appropriate benchmarks for novel multi-scale QM methods. We also hope the workshop will foster collaborations that help tackle these challenges and lead to the next generation of multi-scale QM methods that are generally applicable to a broad range of chemical, materials and biological problems.

We believe the scope of this workshop is complementary to several other related workshops that focus on: (i). Intermolecular interactions (Ken Jordan et al.) - which largely focuses on the development of potential energy functions (force fields) for non-reactive processes; (ii). Electronic Structure Methods (Garnet Chan et al.) - which focuses on highly correlated methods.