392 Ch.

7 Itinerant Electron Magnetism

to finite temperatures, which yields fairly good estimates of the critical

temperature, and allows even the derivation of a Curie-Weiss-like sus-
ceptibility in the paramagnetic state of certain band ferromagnets like
bcc Fe [374]. The relativistic version of LSDA gives promising results
for magnetic anisotropy.
Since LSDA seems to be a theory of almost everything, why do not
we simply regard it as the theory of magnetism? The answer is twofold.
First, LSDA (at least, in its conventional form) tends to break down for
strongly correlated systems: it predicts that Mott insulators like COO
or LazCuO4 should be metals [306], and it needs a phenomenological
input parameter to describe the large effective mass of heavy fermion
compounds. Since our main interest is in Mott phenomena, we would
not wish to rely on density functional theory alone35.
However, this is only the lesser of our reasons to stick to the Hub-
bard model and its likes. The rapid development of density functional
theory may soon make our first objection unfounded. Still, we can argue
that even when we will have a complete, ab initio description of, say
V203, giving its structure, lattice constants, orbital and spin order all
coming out from a single calculation, theories of simple Hubbard-like
models will not become obsolete. The point is the following: in LSDA
theory, the primary quantity is the electron density, and orbitals play
a merely auxiliary role. It turns out that for a sufficiently accurate
expansion of the ground state density no(r), one may need dozens of
orbitals per lattice site, well beyond the number which is “reasonably
expected” in a tight binding scheme. Indeed, the local basis one uses is
not the tight binding basis at all, but a set of functions chosen for quick
convergence of the calculation; the local basis functions have no imme-
diate physical meaning. Correspondingly, if we wanted to represent the
Coulomb interaction in the local basis, there would be a great many in-
trasite matrix elements, and we still would have the long-range part to
describe! Reformulated in terms of localized orbitals, LSDA would be
a many-parameter theory36, with a large local basis. Apparently, “the

35We do not attempt to do justice to later developments, such as the LDA+U

approach, which are supposed to cover the Mott-Hubbard gap and other strong
correlation features.
3eRemember that those many parameters would not be arbitrarily chosen but