This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $529,999 in funding to Purdue University from June 15, 2023 to May 31, 2026. The award supports the development of advanced theories and methods for computer simulation of electronic structure of molecules and materials, with the goal of enabling highly accurate prediction of properties and interpretation of experiments for these systems. The key products and services to be delivered include:
Improving the accuracy of density-functional theory (DFT) calculations for strongly-correlated systems that are typically out of reach for standard DFT approximations. This will involve developing a physically-motivated overlap functional of fragment densities to construct better approximations for the inter-fragment exchange-correlation energy.
Improving the computational efficiency of such DFT calculations through the development of a semi-local fragment-density functional and a trained neural network to incorporate non-local effects into a meta-GGA functional for the full noninteracting kinetic energy.
The research advances will be made available to the broader scientific community through open-source codes for density embedding calculations.