The failures of pairwise additive force fields are accumulating and unambiguous for molecular simulation of physical systems, and higher accuracy force fields that introduce new terms that describe many-body polarization and non-classical effects such as charge transfer and penetration are needed. The vastly greater complexity of this additional physics poses great challenges for rational force field design as well algorithmic and software challenges that inhibit their application to grand challenge chemistry applications. The joint project between Prof. Jean-Philip Piquemal (Sorbonne Université, Chemistry & Institut Universitaire de France), and Prof. Teresa Head-Gordon (University of California, Berkeley) will be focused on the development and deployment of new computational methodology for such advanced potential energy surfaces.
UC PI:
Teresa Head-Gordon
College of Chemistry, UC Berkeley
French PI:
Jean-Philip Piquemal
Laboratoire de Chimie Théorique, Sorbonne Université
