3 papers
cond-mat.mtrl-sci2025
Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory
Abdelrahman M. Ahmed, Alexander Yu. Sokolov
We present the first-ever implementation and benchmark of periodic algebraic diagrammatic construction theory (ADC) for core-ionized states and X-ray photoelectron spectra (XPS) in…
physics.chem-ph2024
Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
Rajat Majumder, Alexander Yu. Sokolov
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implem…
physics.chem-ph2024
Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding
James D. Serna, Alexander Yu. Sokolov
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiati…