We report a study of the relative importance of self-exchange and inter-orbital exchange interactions in both the local spin density (LSDA) and Hartree Fock (HFA) approximations. Central to our considerations was that intra-orbital self-exchange, which in HFA is the Coulomb integral, F0, is a major part of the spin polarization energy in both HFA and LSDA. We illustrate the role of self-exchange in LSDA with the extreme example of the hydrogen atom where it is responsible for the entire spin polarization energy.
SEVERIN L.;
JOHANSSON B.;
1996-08-08
JRC12767
https://publications.jrc.ec.europa.eu/repository/handle/JRC12767,
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