554 Ch.

10 The Correlated Metallic State

brings a factor X if the nearest-neighbour pair (i,j) consists of a d and an

e site, and a factor of 1 otherwise. X 2 1 is a new variational parameter
which controls the degree of the d-e pair binding. Approximate analytic
[110], and variational Monte-Carlo [457], studies with (10.39) suggest
that the inclusion of intersite correlations brings essential improvements,
especially in the large-U regime: for n = 1, the ground state energy
density is of the order - t 2 / U .
One might have hoped that once we have managed to get the energy
scale - t 2 / U which is characteristic of Mott insulators, the trial ground
state itself can be identified as an insulating state. As it turns out, this
is not the case. Fig. 10.7 shows typical results for the band state occu-
pation number of the one-dimensional Hubbard model. It has a number
of features which indicate a substantial improvement over the piecewise
constant behaviour15 shown Fig. 10.1. First, n(k) is a monotonically
decreasing function of the band energy c(k). We are inclined to think
this reasonable16: the occupation of higher-lying band states looks en-
ergetically unfavourable. Second, the leading term in the approximate
result [llol
(10.41)
is basically right, though the coefficient a is not the same as in the exact
expansion (5.100). Note, however, the last term: the generalized Ansatz
(10.39) describes a metal because n(k) has a finite Fermi step. It appears
that by introducing nearest-neighbour d-e correlations, we managed to
get a qualitatively correct behaviour to order t/U, but features from
order (t/U)' upwards are still associated with a metallic character.
We could try to remedy the situation by including farther-neighbour,
or many-site, correlations which improve the behaviour in order ( t l ~ ! I ) ~
16
That was obtained in the Gutzwiller approximation and is strictly correct only
for D = 00. Accurate results for finite dimensions [271]reveal a puzzling feature of
the Gutzwiller state: n ( k ) is found to be a piecewise increasing function.
"Reasonable as it seems, it is not always true. Examples of a markedly non-
monotonic behaviour have been found in the case of the U = 00 one-dimensional
Hubbard model [310]. Remember that it is the sum of the band and interaction
energies that has to be minimized and apparently, it may happen that the electrons
can best avoid each other in real space if they preferentially occupy a higher-lying
part of the band. All the same, we think that such cases are exceptional. For three-
dimensional systems, perturbation theory predicts a monotonically falling n(k) [257].