3 papers
physics.chem-ph2025
A new family of seniority-restricted coupled cluster methods
Ramón Alain Miranda-Quintana, Rugwed Lokhande, Carlos E. V. de Moura +2
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existi…
physics.chem-ph2024
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
Carlos E. V. de Moura, Alexander Yu. Sokolov
We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS…
physics.chem-ph2024
Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
Nicholas P. Gaba, Carlos E. V. de Moura, Rajat Majumder +1
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated…