Guo-Yan Ge

Multi-Reference Configuration Interaction Calculations with Large Active Spaces Based on Matrix Product States for Simulating X-ray Absorption Spectra.

X-ray absorption spectroscopy (XAS) is widely used as an element-specific probe of local electronic and geometric structures, yet its accurate simulation for correlated systems remains challenging because it requires the simultaneous treatment of large active spaces and dynamic electron correlation. In this work, we pr...