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physics.atom-ph2024★ 4 cited
Systematic study of confinement induced effects on atomic electronic structure
Hugo Åström, Susi Lehtola
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We re…
physics.comp-ph2024★ 3 cited
Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
Jacek Kobus, Susi Lehtola
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF progr…
physics.chem-ph2024★ 4 cited
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte +1
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to so…