The Shell group is developing fundamental approaches to coarse-grained models and to linking simulations across length and time scales. Their unique information-theoretic approach is able to quantify information loss upon coarse-graining in such a way that permits systematic generation of optimal coarse models. They continue to expand this general theoretical framework and are developing robust simulation methods and algorithms to enable large-scale yet physically accurate coarse-grained models of complex molecular systems.

The Fredrickson group has translated force-matching techniques from particle-based simulations to affect systematic coarse-graining of polymer field theories. The methodology has a close relationship to renormalization group theory and when fully optimized will enable seamless simulations across length scales ranging from a few nanometers to microns and beyond. Another effort in the group involves the development of strategies for mapping complex-valued (D+1)-dimensional field theories to real-valued D-dimensional field theories with significantly reduced computational complexity.