[Pw_forum] Problem with nbnd in clusters
Stefano de Gironcoli
degironc at sissa.it
Wed Nov 21 18:06:17 CET 2007
let me add one reference I find (not completely ir-)relevant in this
context: Volker Bach <http://prola.aps.org/search/field/author/Bach_V>,
Elliott H. Lieb <http://prola.aps.org/search/field/author/Lieb_E_H>,
Michael Loss <http://prola.aps.org/search/field/author/Loss_M>, and Jan
Philip Solovej <http://prola.aps.org/search/field/author/Solovej_J_P>,
"There are no unfilled shells in unrestricted Hartree-Fock theory "
Phys. Rev. Lett. 72, 2981 - 2983 (1994) [
http://link.aps.org/abstract/PRL/v72/p2981]
where they demonstrate (in 1994 not in 1930) that in the case of
unrestricted HF (which means allowing symmetry breaking wfc's) one never
gets problems of anomalous or partial filling of shells... DFT is not HF
but I would expect something qualitatively similar.
stefano
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