Project Grant 2154916

This three-year, $450,000 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the development of new computational methods for simulating complex molecular and materials systems. Professor Nicholas Jackson of the University of Illinois, Urbana-Champaign will establish a paradigm for scalable quantum chemical predictions using electronic structure models that operate on coarse-grained molecular representations. Specifically, the work will develop methods for renormalizing all-atom quantum chemistry predictions to coarse-grained representations and dimensionality reduction techniques to identify electronically active collective variables. These new developments are expected to transform the design of condensed phase materials systems across chemical applications, similar to the impact molecular modeling software has had on single molecule predictions. The grant also supports training a new generation of scientists in chemistry, advanced computation, data science, and machine learning.