Hrishit Banerjee

Deep learning-based prediction of self-energies from ab initio dynamical mean-field theory for real materials with minimal data sets

Abstract Density-functional theory (DFT) has been the workhorse of first-principles calculations for decades, and DFT-derived energies and forces are now widely used to train machine learning models of inter-atomic potentials. However, DFT’s single-particle treatment of exchange-...