In this research, we’ve developed a powerful and efficient method for simulating X-ray photoelectron spectra (XPS), a technique used to study materials at the atomic level. Our approach, based on a second quantization-based theory called multireference algebraic diagrammatic construction (MR-ADC), and allows for incredibly detailed simulations of molecules with thousands of orbitals. New Efficiency Boundaries for MR-ADC Applications We’ve successfully […]

Our latest research delves into the intricate world of transient X-ray photoelectron spectra (XPS) to better understand the photoactivated dynamics in molecules and materials. XPS is a powerful technique that allows us to probe the electronic structure of substances, and simulating these spectra can bridge the gap between theoretical predictions and experimental observations. Our study