3 papers
physics.atom-ph2024
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.chem-ph2023
Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
Hugo Åström, Susi Lehtola
Strong magnetic fields such as those found on white dwarfs have significant effects on the electronic structure of atoms and molecules. However, the vast majority of molecular stud…
physics.chem-ph2023
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Caspar J. Schattenberg, Artur Wodyński, Hugo Åström +3
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local de…