3 papers
cond-mat.mtrl-sci2026
Hartree-Fock Limit for Energies in Solids
JÄnis 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
Martà 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…
cond-mat.mtrl-sci2024
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…