508 Ch.

9 The Gutzwiller Variational Method

of (-1) in the expansion. This causes the amplitudes to combine into a

determinant of Bloch-factors.
The full expansion (9.19) of the itinerant two-electron state l k l k 2 )
in terms of localized configurations can be written as

where the summation is over all the Cf ways in which two sites can be
chosen from L (C,” denotes a binomial).
The evaluation of (9.18) proceeds analogously, only now the sum-
mation extends over a vastly larger number of localized configurations.
Let us begin with enumerating the localized configurations which form
a complete, orthonormal set of N-electron states in the Wannier rep-
resentation. Considering only non-magnetic ( S z = 0) states, there are
N / 2 electrons with spin f, and N / 2 electrons with spin 4.Let the ?-spin
electrons sit at lattice sites gl, g 2 , ... g ~ / 2 There
. are C i / 2possibilities
of distributing the ?-spin electrons over the lattice. We introduce the
short-hand notation {gl,g 2 , . . . g N / 2 } = {gl NI2 } for the set of sites with

?-spin electrons. Similarly, the $-spin electrons can be placed in C;,,

different ways at lattice sites {hl, ha,.. . h N / 2 } 5 {h,N/2 }. There are
altogether (Cf;,2)2localized basis states of the form

{gy2) {hyl
kl) -
g N / 2 ; h l , . . hN/2)
NP. p / 2 ) =
lg, 1 1
J-J
g
c& n
h
Cit,lO).

(9.23)
The “snapshots” shown in Fig. 9.1 are illustrating various kinds of
localized configurations. It strikes the eye that they differ in the amount
of charge fluctuation present in them. It is easiest to discuss the half-
filled case N = L , the case presented in the snapshots. The average
number of electrons/site is 1; since a half-filled band arises naturally
in a lattice of ions with nuclear charge 2 = +1 (such as Na), we will
say that on the average, a lattice site is neutral. Deviations8 from local
neutrality occur when a site is doubly occupied (charge - e ) , or empty
(charge + e ) .
‘These are the polarity fluctuations mentioned earlier.