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Loewdin calculus applied to half-filled Hubbard model

Loewdin calculus applied to half-filled Hubbard model

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Published by Agnieszka M-w

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Published by: Agnieszka M-w on Feb 10, 2011
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10/18/2011

 
owdin calculus applied to half-filled Hubbard model
Agnieszka Werpachowska
February 1, 2011
We consider a Hubbard Hamiltonian of 
sites indexed from 0 to
1, on each of whichthere can be zero or one electron with spin
σ
=
and zero or one electron with spin
σ
=
:
=
t
σ
1
i
=1
c
i,σ
c
i
1
+
c
i
1
c
i,σ
+
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
-site basis is a tensor product:Ψ =
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
eff 
ψ
1
ψ
2
=
ψ
1
ψ
2
+
θ
B
ψ
1
θ
θψ
2
θθ
,
where
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
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
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
,
θθ
=
U .
For the same reasons we have
ψ
1
ψ
2
= 0.Secondly, for a given
θ
, we want to find all pairs of 
ψ
1
,ψ
2
A
for which
ψ
1
θ
θψ
2
= 0. Since
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
 
then create
ψ
1
from
θ
by transferring also a single spin to a neighbouring site. As both
ψ
1
and
ψ
2
are perfectly half-filled (all sites have 1 electron each), this can happen only if 
ψ
1
=
ψ
2
or
ψ
1
iscreated from
ψ
2
by swapping a pair of neighbouring spins. An additional requirement is that wemust be able to transfer a spin at all: that is, the neighbouring site (where the spin goes) mustnot contain an electron with this spin already.The above spin transfers are carried out with the help of creation-annihilation terms from theinteraction part of the Hubbard Hamiltonian (1). To write their action on states from
A
and
B
, weorder the electron modes first according to
i
and then according to
σ
: (0
,
)
,
(0
,
)
,
(1
,
)
,
(1
,
)
,...
.We are interested in the actions which transform a state from
A
(red) into a state from
B
(blue),or vice versa. Anticommutation rules lead to the following results (leading and trailing half-filledparts are denoted by commas):
c
i
1
,
c
i,
|
...,
0
,
1
,
1
,
0
,...
=
|
...,
1
,
1
,
0
,
0
,...
c
i
+1
,
c
i,
|
...,
0
,
1
,
1
,
0
,...
=
|
...,
0
,
0
,
1
,
1
,...
c
i
1
,
c
i,
|
...,
1
,
0
,
0
,
1
,...
=
|
...,
1
,
1
,
0
,
0
,...
c
i
+1
,
c
i,
|
...,
1
,
0
,
0
,
1
,...
=
|
...,
0
,
0
,
1
,
1
,...
c
i
1
,
c
i,
|
...,
0
,
0
,
1
,
1
,...
=
|
...,
0
,
1
,
0
,
1
,...
c
i
+1
,
c
i,
|
...,
1
,
1
,
0
,
0
,...
=
|
...,
0
,
1
,
1
,
0
,...
c
i
+1
,
c
i,
|
...,
1
,
1
,
0
,
0
,...
=
|
...,
1
,
0
,
0
,
1
,...
c
i
1
,
c
i,
|
...,
0
,
0
,
1
,
1
,...
=
|
...,
1
,
0
,
0
,
1
,...
(2)Let us consider diagonal terms first,
ψ
1
=
ψ
2
. States from
A
can be considered as spin chains.Each pair of neighbouring spins in the chain with opposite alignment (either
or
)allows us to create two states
θ
, one by moving the left spin to the right and another by movingthe right spin to the left. Hence, we have
θ
B
ψ
1
θ
θψ
1
θθ
=2
t
2
×
number of pairs of opposite neighbouring spins in chain
ψ
1
.If 
ψ
1
=
ψ
2
, it must be that there is one, and only one, pair of neighbouring spins which areswapped in
ψ
1
compared to
ψ
2
, otherwise the contribution to
eff 
ψ
1
ψ
2
is zero. When it is not zero,it is equal to
2
t
2
/
(
). The factor 2 comes from the fact that you can transform a pair
σ
1
σ
2
(where
σ
1
,σ
2
=
,
and
σ
1
=
σ
2
) either to
⊗∅
or
∅⊗
. The change of sign is a consequence of the anticommutation rules for fermions, per Eqn. (2).To summarize, we have
eff 
ψ
1
ψ
2
=2
t
2
number of pairs of opposite neighbouring spins in chain
ψ
1
for
ψ
1
=
ψ
2
,
1 when
ψ
1
is created from
ψ
2
by swapping a pair of neighbouring opposite spins .We can express
eff 
with the use of Pauli spin-1
/
2 matrices. The non-diagonals term are givenby the action of an operator2
t
2
1
i
=1
i
1
,i
where
i
1
,i
↑ ⊗
=
− ↓ ⊗ ↑
i
1
,i
↓ ⊗
=
− ↑ ⊗ ↓
i
1
,i
↑ ⊗
= 0
i
1
,i
↓ ⊗
= 02

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