For decades now density functional theory (DFT) has been used to break down complicated higher-dimensional many-electron wavefunctions into just single-electron orbitals. The root of the simplification lies in the exchange-correlation (XC) potential, which encapsulates the quantum many-electron interactions, aka how they talk to one another. However, in practice, DFT has remained far from exact due to the unavailability of exact XC potentials, thereby, necessitating the use of approximations. Naturally, the development of accurate XC functionals has, for long, remained the grand challenge in DFT.
ME Professor Vikram Gavini, U-M Chemistry Professor, Paul Zimmerman, and ME Post-doc fellow, Bikash Kanungo, have been working on this challenge and have had their paper titled, “Exact exchange-correlation potentials from ground-state electron densities” published in Nature Communications on October 3, 2019, explaining their findings on solving the problem.
