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cond-mat.mtrl-sci2026
Hartree-Fock Limit for Energies in Solids
Jānis Užulis, Andris Gulans
This study establishes a route to the Hartree--Fock (HF) limit for molecules and solids within the linearized augmented plane wave (LAPW) framework. We remove current limitations o…
cond-mat.mtrl-sci2026
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…