448 Ch.

8 Ferromagnetism in Hubbard Models

8.4.2 Improved Variational Methods:

The Case of the Square Lattice
The SKA Ansatz is the simplest of a large family of single-spin-flip trial
ground states. These were usually tested by applying them to the square
lattice as the simplest D > 1 model which may become ferromagnetic.
Numerical work on finite systems as large as 100x100 gave ncrfi: 0.71
[433]; comparing this to the SKA value n,, x 0.51 shows that there
is much room (and need) for improvement. However, impressive as
these results are, numerical data for finite systems cannot give strict
bounds which would be valid in the thermodynamic limit, thus it is
useful to trace the development of analytic approaches which are valid
for arbitrarily large systems, and at the same time give a pictorial idea
of the features of the wave function.
Improved bounds can be obtained from more flexible trial states
whose nature has to be guessed [46, 154, 4481. For instance, one can
argue that projecting out double occupation in (8.16) creates a dras-
tic disturbance in the ?-electron sea at the site of the $-electron, and
this makes the ?-electron kinetic energy unduly large. A better state
can be obtained by letting the ?-electrons jump away (with variable
amplitudes) from the vicinity of the $-electron. The U = 00, nearest-
neighbour version of such a Basile-Elser-type state is [46]

(8.26)

where the m are nearest neighbours of j, and CY is a variational param-

eter. What we did is the following: removing the topmost ?-electron
from the Fermi sea, we created a $-spin electron at the band bottom
with wavevector q. Expanding the $-spin state in a Wannier basis, the
electron is created at the site j with phase factor eid. If there is also
an T-spin electron at j, we let it jump with amplitude CY to one of the
neighbouring sites; if not, we do nothing. Minimizing the ground state
energy with respect to a , one finds that IC? is reduced in comparison
to its SKA value, while ICJ is left essentially unchanged. The procedure
leads to a substantial increase of the critical density, to ncr M 0.585,
which shows that the local polarization around the flipped spin is in-
deed an important effect. Allowing hopping to distances up to m,