The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation functionals. ASIC total energy calculations are mapped onto an Heisenberg pair-wise interaction and the exchange constants J are compared to those obtained with other methods. In general the ASIC scheme drastically improves the bandstructure, which for almost all the cases investigated resemble closely available photo-emission data. In contrast the results for the exchange parameters are less satisfactory. Although ASIC performs reasonably well for systems where the magnetism originates from half-filled bands, it suffers from similar problems than those of LDA for other situations. In particular the exchange constants are still overestimated. This reflects a subtle interplay between exchange and correlation energy, not captured by the ASIC.
@article{arxiv.0704.1572,
title = {Exchange parameters from approximate self-interaction correction scheme},
author = {A. Akande and S. Sanvito},
journal= {arXiv preprint arXiv:0704.1572},
year = {2009}
}