James L. Carmon Scholarship Award

Erica Mitchell, a Ph.D. candidate in the Department of Chemistry, investigates the properties of molecules using a combination of mathematics, physics, and chemistry. The prediction of reliable molecular properties requires a trade-off between accuracy and computational cost. During her time at UGA, Mitchell has worked to implement explicitly correlated methods, which increase the accuracy of electronic structure theory, and apply density functional methods, which decrease the computational burden. Using automatic differentiation or AD, she is striving to get first- and second-order derivatives of explicitly correlated methods to obtain optimal molecular structures and vibrations at a low computational cost. This research will offer a new approach to achieve molecular properties by utilizing AD for a method with no known derivatives. By generating exact derivative properties of explicitly correlated methods, chemists will have access to highly reliable and accurate results to predict chemical properties, thereby aiding experimental observations.