Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

Yufeng Liang, John Vinson, Sri Pemmeraju +3

Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principle…