2 papers
cond-mat.mtrl-sci2026
Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory
Clémentine Barat, Antoine Levitt, Marc Torrent
The convergence of the self-consistent field iterations in Kohn-Sham density functional theory can be significantly hindered by the presence of small eigenvalues in the dielectric…
math.AP2024
Linear response and resonances in adiabatic time-dependent density functional theory
Mi-Song Dupuy, Eloïse Letournel, Antoine Levitt
We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linea…