Quantum Matter / Matéria Quântica

Problem set 5 — Hubbard model

Notation recap

The problems below use the notation and conventions of the lectures, which is standard for the
Hubbard and related models of quantum magnetism. The (repulsive) Hubbard Hamiltonian for
electrons in a single band is given by

T̂ ĤU
z }| { z
}| {
XX X
Ĥ = T̂ + ĤU = −t c†is cjs +U ni↑ ni↓ , U, t > 0, (1)
hi,ji s i

where hi, ji means that the summation is restricted to nearest-neighbor (NN) sites; t is the hopping
amplitude that characterizes the electronic band of interest; c†is is the creation operator for an
electron at a Wannier orbital located at site i with spin s ∈ {↑, ↓}; nis ≡ c†is cis is the number
operator for a given site i and spin s. It is convenient to define the additional number operators:
X X X X X
ni ≡ nis = ni↑ + ni↓ , N̂s ≡ nis , N̂ = N̂s = nis = (ni↑ + ni↓ ) = N̂↑ + N̂↓ ,
s i s i,s i

where N̂ is the total particle number operator and N̂s the total number operator for particles with
spin s.

Spin operators:

• To simplify the expressions, spin observables used below are in units of ~.

• Use Ŝiα to designate the Cartesian component α of the spin operator at site i (e.g.: Ŝiz ).
P
• Use Ŝtot ≡ i Ŝi to designate the total spin of a system of particles.

• The operator for the spin at site i can be written as (implicit sum over repeated indices)

1
Ŝi ≡ c†iα σαβ ciβ , α, β ∈ {↑, ↓}, (2)
2
where σ ≡ σ x x̂ + σ y ŷ + σ z ẑ is the vector of Pauli matrices.

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Problem 1 (some general properties and results)

a) We can express any observable that is bilinear in the particle operators using a “spinor”-type
representation:
X † h i
 = ci Aij cj = ψ † A ψ, ψ † ≡ c†1 c†2 · · · c†M ,
ij

where A is an Hermitian matrix (Aij = A∗ji ), ψ † /ψ is a row/column of particle operators and

M is the dimension of the 1-particle Hilbert space in question. Show that, given two such
observables Â, B̂ and the respective matrices A, B, that define their spinor representation,
their commutator is given by
   
Â, B̂ = ψ † A, B ψ,
 
where A, B is the commutator of the two matrices.

Remark — This property applies equally to bosons and fermions.

b) Recall the representation of the spin operator given in eq. (2) of the “Notation recap” above.
Using the fermionic commutation relations, explicitly show that the angular momentum rela-
tions are indeed reproduced by the definition above, i.e.,
h i
Ŝjm , Ŝjn = i εlmn Ŝjl .

Suggestion — The result of the previous question is helpful and the following property of Pauli matrices
may be useful: (a · σ)(b · σ) = a · b + iσ · (a × b).

c) Show that Ŝi2 = 41 ni − 23 ni↑ ni↓ and, consequently, we may write the Hubbard interaction in a
manifestly rotation-invariant form:
X 2U X 2 U
ĤU ≡ U ni↑ ni↓ = − Ŝi + N̂ .
3 6
i i
P m m
Suggestion — You may use the following property of Pauli matrices: m=x,y,z σαβ σµν = 2δαν δβµ −δαβ δµν .

d) Verify that the total spin of the system is a conserved quantity in the Hubbard model:
  X
Ŝtot , Ĥ = 0, Ŝtot ≡ Ŝi .
i

e) Show that the Hubbard interaction can be alternatively expressed as

!
X U X UX 2 UX 2
ĤU ≡ U ni↑ ni↓ = n2i − N̂ or also as ĤU = ni − mi ,
2 4 4
i i i i

where mi ≡ ni↑ − ni↓ is the operator for the spin polarization at site i.

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Problem 2 (two-site Hubbard problem)

The Hubbard problem can be addressed exactly “by hand” when the number of lattice sites, Nc , is
very small. In the questions below, we will do precisely that for the case of two sites (Nc = 2), in
which case the Hubbard Hamiltonian (1) reduces to
X  †  X
Ĥ = −t c1s c2s + c†2s c1s + U ni↑ ni↓ .
s=↑,↓ i=1,2

With 2 sites, we can accommodate from zero up to 4 electrons in this system. We can also adopt
the following notation to keep track of the various Fock (occupation number) states:

| 0 , 0 i≡| 0 i, | ↑, 0i ≡ c†1↑ |0i, | ↑, ↑i ≡ c†1↑ c†2↑ |0i, | ↑↓, 0i ≡ c†1↑ c†1↓ |0i, etc.
↑ ↑ ↑
site 1 site 2 vacuum

In the notation | · , · i, the first/left slot refers to the occupation of site 1 and the second/right slot
to the occupation of site 2. We should be mindful of the anti-commutation property of fermions:
for singly occupied states, let us use the convention where the operator for site 1 is always to the
left of that of site 2, for example,

| ↑, ↓i ≡ c†1↑ c†2↓ |0i, −→ c†2↓ c†1↑ |0i = −c†1↑ c†2↓ |0i = −| ↑, ↓i;

for doubly occupied states, the operator order similarly reflects the relative position of the arrows,
for example

| ↑↓, 0i ≡ c†1↑ c†1↓ |0i −→ | ↓↑, 0i = c†1↓ c†1↑ |0i = −c†1↑ c†1↓ |0i = −| ↑↓, 0i.

Keep this anti-symmetry in mind (the minus signs!) when evaluating matrix elements below.

a) Let Ne be the number of electrons. Since [Ĥ, N̂ ] = 0, we may organize the state space in sub-
spaces with fixed Ne and consider each subspace independently. Enumerate the Fock states
that define a basis for each of those subspaces, for all Ne ∈ {0, 1, 2, 3, 4}. Hence, find the
dimension of each subspace and, from there, verify that the dimension of the full Fock space
of this problem is 16.

Remark — More generally, in the Hubbard model with Nc sites the full Fock space has dimension 4Nc .
Can you see how we obtain this value? (Also, note that it grows exponentially with the lattice size...)

b) Here and in all the remaining questions below consider only the subspace with Ne = 2 (half-
filling). In the previous question, you should have found that its dimension is 6. A possible
basis could be
basis I: {| ↑↓, 0i, | ↑, ↑i, | ↑, ↓i, | ↓, ↑i, | ↓, ↓i, |0, ↑↓i}.

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 Verify that, in this basis, the matrix representation of Ĥ is
 
U 0 −t t 0 0
 
0 0 0 0 0 0
 
−t 0 0 0 0 −t
Ĥ 7→ 
t
, (basis I).
 0 0 0 0 t 
 
0 0 0 0 0 0
0 0 −t t 0 U

c) With the above matrix representation, we instantly identify that | ↑, ↑i and | ↓, ↓i are eigen-
states of Ĥ, both with eigenvalue zero [not surprisingly, right?]. To obtain the rest of the
spectrum, we would still need to diagonalize the remaining 4 × 4 block of the matrix above.
But we can do better by choosing the basis in a smarter way that takes advantage of the sym-
metries of Ĥ, in particular the rotational symmetry of the Hubbard Hamiltonian (Problem 1),
which suggests we should use a basis of eigenstates of the total spin. Since we are adding two
spins 1/2, the possible magnitudes of Stot are 0 and 1. A basis adapted for each respective
subspace is thus

Stot =1 Stot =0
z }| { z }| {
n | ↑, ↓i + | ↓, ↑i | ↑, ↓i − | ↓, ↑i o
basis II: | ↑, ↑i, | ↓, ↓i, √ , | ↑↓, 0i, |0, ↑↓i, √
2 2

2 ] = 0, we expect Ĥ to be block-diagonal in this basis. By explicitly computing

Since [Ĥ, Ŝtot
the matrix elements in this new basis, verify that Ĥ has such block-diagonal structure, namely,
 
 
 0 0 
 
 
Ĥ 7→ 
 √  , (basis II).
 U 0 − 2t 

 √ 
 0 0 U − 2t 
√ √
− 2t − 2t 0

d) Verify that, in addition to the 3-fold degenerate energy eigenvalue E = 0 (for the subspace
√

Stot = 1), the remaining energy eigenvalues are U and 12 U ± U 2 + 16t2 .

e) Consider the limit U ≫ t and obtain the leading correction in t/U to the eigenenergy eigen-
values in that limit. Make a schematic of the relative position of the 6 energy levels and verify
that: (i) the 6 energy levels cluster into two groups separated by ∼ U ; (ii) within each cluster,
non-degenerate levels are separated by ∼ t2 /U .

Comment — In the thermodynamic limit with Nc = Ne ≫ 1, these two clusters become continuous bands,
known as the upper and lower Hubbard bands, or as the high and low energy bands.

f) Obtain the value of the ground state energy, Egs , in the two opposite limits t/U → 0 and
U/t → 0. Thinking on the underlying physics, qualitatively explain why, in each limit, the

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 value of Egs makes sense for this system (2 sites and 2 electrons).

g) Obtain the exact expression for the ground state, |Ψgs i, and verify that it is a linear combi-
nation of singly and doubly occupied states.

Suggestion — Feel free to use a symbolic calculation tool (Mathematica, WolframAlpha, etc.) to expedite
the computation of the eigenvectors of the nonzero 3 × 3 block of Ĥ.

h) Verify that, when U/t ≫ 1,

| ↑, ↓i − | ↓, ↑i t
|Ψgs i = √ +O ,
2 U

which explicitly demonstrates that double occupancy is suppressed for large U .

i) Consider the large-U limit, where the low-energy sector contains 4 states and the ground state
energy is Egs ≃ −4t2 /U . Show that these 4 eigenstates and the corresponding eigenenergies
map exactly to the spectrum and eigenstates of two spins (one on each site) coupled by
antiferromagnetic Heisenberg exchange, J Ŝ1 · Ŝ2 , with exchange coupling J = 4t2 /U .

Comment — Note that this establishes, in this specific case with only 2 sites, what we discussed in the
U≫t
lectures: if P̂ designates the projector onto the low-energy subspace, then P̂ Ĥ P̂ −−−−→ J Ŝ1 · Ŝ2 with the
effective exchange coupling being J ≡ 4t2 /U > 0. In plain words, this means that the effective electron-
electron interaction at low energies of the half-filled Hubbard model is an antiferromagnetic exchange
interaction between the localized spins. Electrons are largely frozen on their respective sites since hopping
costs a double-occupancy energy ∼ U ; the system is thus an AFM insulator (a strongly correlated insulator).

Problem 3 (exchange operator)

When we discussed the hierarchy of terms arising from the Coulomb interaction between electrons
expressed in a basis of localized Wannier states, we saw that, right after the leading on-site Hubbard
term, ĤU , we have the so-called direct exchange term:
X (F )
X X (F )
X
Ĥex ≡ Jij c†is c†js′ cis′ cjs = − Jij P̂ij , P̂ij ≡ − c†is c†js′ cis′ cjs , (i 6= j).
i6=j s,s′ i6=j s,s′

a) Use the representation of spin operators given in eq. (2) to show that

1
P̂ij = 2Ŝi · Ŝj + ni nj .
2

b) Consider a N -particle state that contains a single electron with spin α at site i and a single
electron with spin β at site j,

|ψi = c†1s1 c†2s2 · · · c†iα · · · c†jβ · · · c†N sN |0i ≡ |s1 , s2 , · · · , α, · · · , β, · · · , sN i.

Show that

P̂ij |s1 , s2 , · · · , α, · · · , β, · · · , sN i = |s1 , s2 , · · · , β, · · · , α, · · · , sN i,

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which is the origin of the designation “exchange coupling” or “exchange interaction”.

Suggestion — It’s instructive to demonstrate this result in (b) using both representations of the operator
P̂ij : the first, in terms of the fermion operators; the second, in terms of spin operators given in (a). For
the second representation, expand Ŝi · Ŝj in angular momentum ladder operators and use their action on
angular momentum eigenstates, because |s1 , s2 , · · · , sN i are eigenstates common to all the Ŝi2 and Ŝiz .