CDS&E: Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

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C. David Sherrill of Georgia Tech is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to create improved models of the intermolecular interactions. Professor Sherrill studies how the interactions between molecules determine the way that molecules pack into solids, how proteins fold, and how liquids and solutions behave. Theoretical models of these intermolecular interactions have provided important insight into how to predict chemical behavior and how to design better materials. However, the most accurate models also require very long computational simulations, making them hard to use. Sherrill’s group is investigating how to make these computations run faster, while maintaining a high level of accuracy and dependability. Software making these improved computations possible is being made publicly available to the research community. Professor Sherrill is also actively engaged in educational outreach, through organizing workshops on computational chemistry and creating YouTube videos on computational chemistry.The Sherrill group’s research begins with symmetry-adapted perturbation theory (SAPT), which is a way to compute directly and accurately the different types of interactions between molecules: electrostatics, induction/polarization, exchange (steric) repulsion, and London dispersion forces. The most complete SAPT models are comparable in accuracy to the “gold standard” of quantum chemistry, coupled-cluster theory through approximate triple excitations [CCSD(T)]. The current project seeks to obtain SAPT-quality results for each energy component, but with faster computational models. Several approaches are being considered, from light modifications of SAPT to remove only the rate-determining steps, to force-field and machine-learning models. The goal of the research is to provide a spectrum of methods of various speeds and accuracies for applications to a broad array of different types of molecules and intermolecular interactions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.