L¨owdin calculus applied to half-ﬁlled Hubbard model
Agnieszka Werpachowska
∗
February 1, 2011
We consider a Hubbard Hamiltonian of
N
sites indexed from 0 to
N
−
1, on each of whichthere can be zero or one electron with spin
σ
=
↑
and zero or one electron with spin
σ
=
↓
:
H
=
−
t
σN
−
1
i
=1
c
†
i,σ
c
i
−
1
,σ
+
c
†
i
−
1
,σ
c
i,σ
+
U
N
−
1
i
=0
n
i,
↑
n
i,
↓
,
(1)where
c
i,σ
,
c
†
i,σ
are annihilation and creation operator for spin
σ
on site
i
, and
n
i,σ
=
c
†
i,σ
c
i,σ
is the occupation number operator. The real parameter
t
represents the hopping rate and
U >
0describes the repulsive Coulomb interaction between electrons.The
N
-site basis is a tensor product:Ψ =
N
−
1
i
=0
s
i
where
s
i
is a single-site state,
s
i
=
∅
,
↑
,
↓
or
, where the symbols correspond to no electrons,single electron with spin up, single electron with spin down or two electrons on site, respectively.For the L¨owdin calculus we choose the basis set
A
as all states where
s
i
are either
↑
or
↓
.The set
B
contains all other (‘excited’) states. The eﬀective Hamiltonian matrix element betweenstates
ψ
1
,ψ
2
∈
A
is given by
H
eﬀ
ψ
1
ψ
2
=
H
ψ
1
ψ
2
+
θ
∈
B
H
ψ
1
θ
H
θψ
2
E
−
H
θθ
,
where
E
is the expected energy of the state we want to model by the eﬀective Hamiltonian that weﬁnd in a variational way (or estimate as it was possible in the case of kinetic Zeeman exchange inmy paper). Hamiltonian
H
contains only single spin transition terms, so the sum over
θ
is limitedto states containing 0 electrons on site
j
, 2 electrons on site
j
−
1 or
j
+ 1, and 1 electron (withspin up or down) on any other site. We redeﬁne the set
B
accordingly.Firstly, we evaluate
H
θθ
: the interaction terms do not contribute anything to the diagonalmatrix element, but the Coulomb term does: the site with 2 electrons has the term
n
j,
↑
n
j,
↓
equalto 1, all others being 0 (electrons do not interact electrostatically with themselves in the Hubbardmodel). Hence, for
θ
∈
B
,
H
θθ
=
U .
For the same reasons we have
H
ψ
1
ψ
2
= 0.Secondly, for a given
θ
, we want to ﬁnd all pairs of
ψ
1
,ψ
2
∈
A
for which
H
ψ
1
θ
H
θψ
2
= 0. Since
H
contains all possible spin transitions in the interaction term, such pairs contain those
ψ
1
and
ψ
2
for which one can create
θ
from
ψ
2
by transferring a single spin to a neighbouring site and
∗
I would like to thank Professor Carlos Araujo for the idea of applying the L¨owdin variation-perturbationalcalculus to the half-ﬁlled Hubbard model.
1