10 papers
Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals
Ning-Yuan Chen, James D. Serna, Alexander Yu. Sokolov
We present a unified frozen natural orbital (FNO) framework for periodic Gaussian-orbital post-Hartree-Fock calculations with explicit k-point sampling. The approach includes conve…
Decoding Transient X-ray Absorption Spectra of Acetylacetone With Multireference Algebraic Diagrammatic Construction Theory
Bennett W. Clark, Donna H. Odhiambo, Haden Dickerson +1
Time-resolved X-ray absorption spectroscopy (TR-XAS) offers an element- and site-specific probe of coupled electronic and nuclear dynamics, but its interpretation requires methods…
Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu. Sokolov
Accurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin-orbit coupling. Here, w…
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…
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…
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…