2 papers
physics.chem-ph2026
Electric field gradient in accurate quantum chemical calculations
Andrei Derevianko, U. C. Perera, Marek KroÅnicki +3
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and Mössbau…
cond-mat.mtrl-sci2024
An Embedding Cluster Approach for Accurate Electronic Structure Calculations of (229)Th:CaF2
Kamil Nalikowski, Valera Veryazov, Kjeld Beeks +2
Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals.…