Density functionals with spindensity accuracy for open shells
Abstract
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spinDFT (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 closedshelllike 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 KohnSham equations of SDFT emerge as the generalised KS equations of DFT.
 Publication:

arXiv eprints
 Pub Date:
 October 2021
 arXiv:
 arXiv:2110.00969
 Bibcode:
 2021arXiv211000969C
 Keywords:

 Physics  Chemical Physics;
 Condensed Matter  Materials Science;
 Physics  Atomic and Molecular Clusters