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physics.chem-ph2026
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…
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…