Density functionals with spin-density accuracy for open shells
Chemical Physics
2022-04-06 v1 Materials Science
Atomic and Molecular Clusters
Abstract
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (xc) functional, but also because so far the application of DFT implied a closed-shell-like approximation. Correcting this error for open shells allows the approximate DFT xc functionals to become as accurate as those in SDFT. In the limit of zero magnetic field, the Kohn-Sham equations of SDFT emerge as the generalised KS equations of DFT.
Cite
@article{arxiv.2110.00969,
title = {Density functionals with spin-density accuracy for open shells},
author = {Timothy Callow and Benjamin Pearce and Nikitas Gidopoulos},
journal= {arXiv preprint arXiv:2110.00969},
year = {2022}
}