Efficient Implementation of Multireference ADC for X-ray Photoelectron Spectra

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 […]

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Exploring the Dynamics of X-ray Photoelectron Spectra in Iron Carbonyl Complexes

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

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Poster Session at the 10th Molecular Quantum Mechanics Conference

This week, I am attending the 10th Triennial Conference on Molecular Quantum Mechanics, held on the Virginia Tech campus in Blacksburg, Virginia. It was a pleasure to present my recent developments in the Multireference Algebraic Diagrammatic Construction theory for the ionization of core electrons. And here is the poster! Best regards and stay safe! Update!

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