Exact diagonalization and Green’s

function of a two-site impurity problem

The Green’s function can be expressed in terms of usual Lehmann represen-

tation (see Eq. (B.11) for derivation)
1X (hi|d†σ |ji)2
e−βEi + e−βEj


G(ω) = lim (1)
η→0+ Z
i,j;σ
ω − (Ei − Ej ) + iη

Hamiltonian for the two-site impurity problem

X X X
H2-site = d d†σ dσ + U n̂d↑ n̂d↓ + c c†σ cσ + V (d†σ cσ + h.c.) (2)
σ σ σ

possible states that form the bases of the Hilbert space are given below. Our
convention is the following. We separate out the ↑ and ↓ spin states and de-
note a state as |nc nd i↑ |nc ,P
nd i↓ where nc , nd can take value 0 or 1. We denote
total occupancy by N = σ (ndσ + ncσ ) and define z-component of spin as
Sz = 21 (N↑ −N↓ ) where N↑ , N↓ count total ↑, ↓ contributions respectively. We
simultaneously mention the states as results of creation operator(s) acting
on the ground state |0; 0i where both the sites are empty. We choose the fol-
lowing convention: c-operators act first and among two same site operators
of different spins, ↑-spin operator will be prior to act. Note that we should
not violate the convention, once it is setup since the operators are fermionic
in our context.

N = 0, Sz = 0 case

|0i ≡ |0 0i↓ |0 0i↑

(3)

1
N = 1 case

|1i ≡ |0 0i↓ |0 1i↑ = d†↑ |0i

|2i ≡ |0 0i↓ |1 0i↑ = c†↑ |0i
|3i ≡ |0 1i↓ |0 0i↑ = d†↓ |0i
|4i ≡ |1 0i↓ |0 0i↑ = c†↓ |0i
(4)

N = 2 case

|5i ≡ |0 0i↓ |1 1i↑ = d†↑ c†↑ |0i

|6i ≡ |0 1i↓ |0 1i↑ = d†↓ d†↑ |0i
|7i ≡ |0 1i↓ |1 0i↑ = d†↓ c†↑ |0i
|8i ≡ |1 0i↓ |0 1i↑ = d†↑ c†↓ |0i
|9i ≡ |1 0i↓ |1 0i↑ = c†↓ c†↑ |0i
|10i ≡ |1 1i↓ |0 0i↑ = d†↓ c†↓ |0i
(5)

N = 3 case

|11i ≡ |0 1i↓ |1 1i↑ = d†↓ d†↑ c†↑ |0i

|12i ≡ |1 0i↓ |1 1i↑ = d†↑ c†↓ c†↑ |0i
|13i ≡ |1 1i↓ |0 1i↑ = d†↓ d†↑ c†↓ |0i
|14i ≡ |1 1i↓ |1 0i↑ = d†↓ c†↓ c†↑ |0i
(6)

N = 4 case

|15i ≡ |1 1i↓ |1 1i↑ = d†↓ d†↑ c†↓ c†↑ |0i

(7)

2
Constructing the Hamiltonian matrix

N = 0 sector
H0i = 0 ∀i

N = 1 sector
H1,1 = H3,3 = d
H2,2 = H4,4 = c
H1,2 = H2,1 = H3,4 = H4,3 = V

N = 2 sector
H5,5 = H7,7 = H8,8 = H10,10 = d + c
H6,6 = 2d + U
H9,9 = 2c
H6,7 = H7,6 = H7,9 = H9,7 = V
H6,8 = H8,6 = H8,9 = H9,8 = −V

N = 3 sector
H11,11 = H13,13 = 2d + U + c
H12,12 = H14,14 = d + 2c
H11,12 = H12,11 = H13,14 = H14,13 = −V

N = 4 sector
H15,15 = 2d + U + 2c (8)

Thus in the matrix form

H = diag(HN =0 , HN =1 , HN =2 , HN =3 , HN =4 ) (9)

where

HN =0 = 0 = Sz = 0 (10)

3
 1 2 3 4
1 d V 0 0
 
1
  Sz =
2 V c 0 0 
  2 
HN =1 =  =  , (11)
3 0
 0 d V  1
Sz = −
4 0 0 V c 2

5 6 7 8 9 10
 
5 d + c 0 0 0 0 0
6 0 2d + U V −V 0 0 
 
 
7 0 V d + c 0 V 0 
HN =2 = 
8 0 −V 0 d + c −V 0  
 
9 0 0 V −V 2c 0 
10 0 0 0 0 0 d + c

 
Sz = 1
= Sz = 0 , (12)
 

Sz = −1

 11 12 13 14 
11 2d + U + c −V 0 0
 
12 −V d + 2c 0 0 
HN =3 =  
13
 0 0 2d + U + c −V  
14 0 0 −V d + 2c

 
1
 Sz = 2 
=  , (13)
 1
Sz = −
2

HN =4 = 2d + U + 2c = Sz = 0 . (14)

4
Creation and annihilation operator matrix
For the d†σ -matrix, contributions only come from hnc ; ndσ + 1|d†σ |nc ; ndσ i ele-
ments and similarly for dσ -matrix, contributions only come from
hnc ; ndσ |dσ |nc ; ndσ + 1i elements. Thus clearly both d† σ and d σ have zero
diagonal elements. Now for finding the finite elements in d† ↑ we shall only
seek for hi| coming from N + 1 electrons sector and |ji coming from N elec-
trons sector for the inner product d†↑,ij = hi|d†↑ |ji though all terms will not
guarantee finite values (since an extra electron in N +1-sector can come from
the c-site). We list the finite contributions below.

Sectors N = 1 & N = 0 : (15)

d†↑;1,0 = h0| d↑ d†↑ |0i = 1
Sectors N = 2 & N = 1 : (16)
d†↑;5,2 = h0| c↑ d↑ d†↑ c†↑ |0i = 1
d†↑;6,3 = h0| d↑ d↓ d†↑ d†↓ |0i = −h0| d↑ d↓ d†↓ d†↑ |0i = −1
d†↑;8,4 = h0| c↓ d↑ d†↑ c†↓ |0i = 1
Sectors N = 3 & N = 2 : (17)
d†↑;11,7 = h0| c↑ d↑ d↓ d†↑ d†↓ c†↑ |0i = −1
d†↑;12,9 = h0| c↑ c↓ d↑ d†↑ c†↓ c†↑ |0i = 1
d†↑;13,10 = h0| c↓ d↑ d↓ d†↑ d†↓ c†↓ |0i = −1
Sectors N = 4 & N = 3 : (18)
d†↑;15,14 = h0| c↑ c↓ d↑ d↓ d†↑ d†↓ c†↓ c†↑ |0i = −1 (19)

Equivalently the possible combinations of hnc ; ndσ + 1|, |nc ; ndσ i that did not
contribute for d† ↑ will contribute now for d† ↓ and the -1 will become +1 since
now d↓ appears as the last operator on a ket (which it should according to

5
our convention to form the basis states.). Explicitly we write anyway:

Sectors N = 1 & N = 0 : (20)

d†↓;3,0 = h0| d†↓ d†↓ |0i = 1
Sectors N = 2 & N = 1 : (21)
d†↓;7,2 = h0| c↑ d↓ d†↓ c†↑ |0i = 1
d†↓;6,1 = h0| d↑ d↓ d†↓ d†↑ |0i = 1
d†↓;10,4 = h0| c↓ d↓ d†↓ c†↓ |0i = 1
Sectors N = 3 & N = 2 : (22)
d†↓;11,5 = h0| c↑ d↑ d↓ d†↓ d†↑ c†↑ |0i = 1
d†↓;14,9 = h0| c↑ c↓ d↓ d†↓ c†↓ c†↑ |0i = 1
d†↓;13,8 = h0| c↓ d↑ d↓ d†↓ d†↑ c†↓ |0i = 1
Sectors N = 4 & N = 3 : (23)
d†↓;15,12 = h0| c↑ c↓ d↑ d↓ d†↓ d†↑ c†↓ c†↑ |0i = 1 (24)

6
Let us write in matrix form:
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 
1  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

2  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
 
3  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

 
4  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
5  0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 

 
6  0 0 0 −1 0 0 0 0 0 0 0 0 0 0 0 0 

7  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
d†↑ =   (25)
8  0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 

 
9  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
10 
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

 
11 
 0 0 0 0 0 0 0 −1 0 0 0 0 0 0 0 0 

12  0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
 
 
13 
 0 0 0 0 0 0 0 0 0 0 −1 0 0 0 0 0 

 
14  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −1 0

0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 
1  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

2  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
 
3  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

 
4  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
5  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

 
6  0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

7  0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
†
d↓ =   (26)
8  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 

 
9  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
10 
 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 

 
11 
 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 

12  0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 
 
13 
 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 

 
14  0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
15 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0

Number operator matrix

The finite elements of ndσ and ncσ listed below.

7
 nd↑;1,1 = nd↑;5,5 = nd↑;6,6 = nd↑;8,8 = nd↑;11,11 = nd↑;12,12 = nd↑;13,13 = nd↑;15,15 = 1

nd↓;3,3 = nd↓;6,6 = nd↓;7,7 = nd↓;10,10 = nd↓;11,11 = nd↓;13,13 = nd↓;14,14 = nd↓;15,15 = 1

nc↑;2,2 = nc↑;5,5 = nc↑;7,7 = nc↑;9,9 = nc↑;11,11 = nc↑;12,12 = nc↑;14,14 = nc↑;15,15 = 1

nc↓;4,4 = nc↓;8,8 = nc↓;9,9 = nc↓;10,10 = nc↓;12,12 = nc↓;13,13 = nc↓;14,14 = nc↓;15,15 = 1

(27)

8
 Analytical expressions of eigenenergies
and benchmarks

In order to find the eigenvalues of the Hamiltonian, we first generalize the

Hamiltonian by introducing a Coulomb repulsion term U 0 n̂c↑ n̂c↓ for the c-site,
i.e. our generalized Hamiltonian becomes:
X X
Hgen. 2-site = d d†σ dσ + U n̂d↑ n̂d↓ + c c†σ cσ + U 0 n̂c↑ n̂c↓
σ σ
X
+ V (d†σ cσ + h.c.) (28)
σ

Now when we set U 0 = U , c = d , and V = 0, we get the two-site Hubbard

model problem and when we only set U 0 = 0 we get back our original two-site
impurity problem. Thus our generalized scheme helps us to benchmark our
formulation with the extensively studied two-site Hubbard model problem.
For this gerneralized case, we only need to do replace 2c by 2c + U 0 in the
matrix elements. Now let us find the eigenenergies sector by sector.

Sector N = 0

E0 = 0 (29)

9
Sector N = 1

Auxiliary equation for Sz = ± 21 diagonal block:

(d − λ)(c − λ) − V 2 = 0
⇒ λ2 − (d + c )λ + d c − V 2 = 0
1h p i
⇒λ= d + c ± (d + c )2 − 4d c + 4V 2
2  
1
q
2 2 2
⇒λ= d + c ± d + c − 2d c + 4V (30)
2

Thus
 
1
q
2 2 2
E1 = E3 = d + c − d + c − 2d c + 4V (31)
2
 
1
q
2 2 2
E2 = E4 = d + c + d + c − 2d c + 4V (32)
2

Sector N = 2

[Sz = 1] :-

E5 = d + c (33)

[Sz = 0] :- This part is nontrivial since closed form analytic expressions for
the eigenvalues are not available unless we attain special circumstances (e.g.
V = 0 or d = c ).
[Sz = −1] :-

E10 = d + c (34)

10
Sector N = 3

Auxiliary equation for Sz = ± 21 diagonal block:

(2d + U + c − λ)(2c + U 0 + d − λ) = V 2

1
⇒ λ = (3d + 3c + U + U 0 )
2

p
± (3d + 3c + U + U 0 )2 − 4(2d + U + c )(2c + U 0 + d ) + 4V 2
(35)

Thus

1
E11 = E13 = (3d + 3c + U + U 0 )
2

p
0 2 0
− (3d + 3c + U + U ) − 4(2d + U + c )(2c + U + d ) + 4V 2

(36)


1
E12 = E14 = (3d + 3c + U + U 0 )
2

p
0 2 0
+ (3d + 3c + U + U ) − 4(2d + U + c )(2c + U + d ) + 4V 2

(37)

Sector N = 4

E15 = 2d + 2c + U + U 0 (38)

Special case: 2-site Hubbard model

Now we set U 0 = U , c = d , and V = −t. For simplicity we choose c = d =
0.

11
Then N = 2, Sz = 0 block matrix becomes:
 
U −t −t 0
−t 0 0 t

−t 0
 (39)
0 t
0 t t U

Thus the auxiliary equation becomes:

     
−λ 0 t  −t 0 t  −t −λ t 
  
(U − λ)  0 −λ t  + t −t −λ t  − t −t 0
 t  = 0
 t t U − λ  0 t U − λ  0 t U − λ

⇒ (U − λ) (−λ){−λ(U − λ) − t2 } + t.tλ
 

+t −t{−λ(U − λ) − t2 } + t(−t2 )
 

−t −t.(−t2 ) + λ{−t(U − λ)} + t(−t2 ) = 0

 

⇒ λ2 (U − λ) + t2 λ(U − λ) + t2 λ(U − λ)
+t2 λ(U − λ)
+t2 λ(U − λ) = 0
⇒ −λ2 (U − λ)2 + 4t2 λ(λ − U ) = 0
⇒ λ(U − λ)[λ(U − λ) + 4t2 ] = 0
⇒ λ(U − λ)(λ2 − U λ − 4t2 ) = 0
(40)
√ p
Thus λ = 0, U, 12 [U ± U 2 + 16t2 ] = U/2± U 2 /4 + 4t2 which are the values
of E6 , E7 , E8 , and E9 .
Also E11 and E12 get simplified:
1h p i
E11 , E12 = 2U ± (2U )2 − 4U 2 + 4t2
2
1
= (2U ± 2t)
2
=U ±t (41)

12
Then we get

E0 = 0

E1 = −t
E2 =t
E3 = −t
E4 =t

E5 = 0
E6 = 0
E7 = U
r
U U2
E8 = − + 4t2
2 r 4
U U2
E9 = + + 4t2
2 4
E10 = 0

E11 =U −t
E12 =U +t
E13 =U −t
E14 =U +t

E15 = 2U (42)

Benchmarking

Pole positions in finite temperature Green’s function

From Eq. (1), we can see that when ω = Ei − Ej we find poles in Green’s
function which appear as Dirac delta functions in the spectral density. Now
for a given |ii state of N -particles, possible |ji’s that contribute after being

13
operated by d†σ from left must contain N − 1 particles. Therefore to gather
pole position ω0 = ∆E ≡ Ei − Ej we gather all possible pairs of states |ii, |ji
coming from N ad N − 1 sectors respectively. We mention the ∆E values
for N (|ii) and N − 1 (|ji) below:
N=1 and N=0 sectors:
∆E = ±t

N=2 and N=1 sectors:

r
U U2
∆E = ±t, U ± t, ± + 4t2 ± t
2 4
N=3 and N=2 sectors:
r
U U2
∆E = U ± t, ±t, ± + 4t2 ± t
2 4
N=4 and N=3 sectors:
∆E = U ± t
p
Therefore we may
p have total 8 unique poles at positions
p U/2− U 2 /4 + 4t2 −
U/2 − U 2 /4 + 4t2 + t, t, U − t, U/2 + U 2 /4
t, −t, p 2
p+ 4t − t, U + t,
U/2 + U 2 /4 + 4t2 + t. For typical values U = 6, t = 1, U 2 /4 + 4t2 = 3.6;
values of ∆E could be -1.6, -1, 0.4, 1, 5, 5.6, 7, 7.6.

Pole positions in zero temperature Green’s function

Suppose consider N = 2 state to be the ground state at zero temperature.
Then i and j in Eq. (1) are limited to only N = 2 states in the summation, in
fact we actually
p employ Eq. (B.5). Now in our case, the ground state energy
EN = U/2 − U 2 /4 + 4t2 . We should get contributions in the denominator
of Eq. (1) due to Ei,N −1 = Ei,1 and Ei,N +1 = Ei,3 .
p
Possible Ei,1 ’s are ±t. Thus possible EN −Ei,N −1 ’s are: U/2 − U 2 /4 + 4t2 ± t.
p
Possible Ei,3 ’s are U ±t. Thus possible Ei,N +1 −EN ’s are: −U/2 − U 2 /4 + 4t2 ± t.
p
Therefore for typical values U = 6, t = 1, U 2 /4 + 4t2 = 3.6; possible pole
positions would be at ω0 = 0.4, −1.6, 5.6, 7.6.

14
Anticommutation relation

We know that di , d†i operators must satisfy the anti-commutation relations,

i.e. {di , d†j } = δij , {di , dj } = {d†i , d†j } = 0. What would those relations be in
the matrix representation?
For example, if we want to represent Ĉ = {dσ , d†σ } = 1 , then we can write

Cij = δij
⇒ [dσ d†σ ]ij + [d†σ dσ ]ij = δij (43)

Numerical implementation
1. Construct the Hamiltonian matrix in Eq. (9).

2. Diagonalize it using a standard diagonalization routine, e.g. DSYEV

from LAPACK. For a 2-site Hamiltonian, you should obtain 16 eigen-
values and 16 eigenvectors.

3. Now we have a term hi|d†σ |ji in Eq. (1), which can be expressed as ma-
trix multiplication CiT d†σ Cj , where Ci is the eigenvector corresponding
to the eigenvalue Ei (see Eq. (A.11)). Following this, and using the
eigenvalues Ei we calculate partition function Z and other factors, we
finally obtain Green’s function given in Eq. (1), for given temperature
or β.

15
Appendix A : Matrix representation of
a quantum operator and a
state ket

Basis or basis set:

A basis is a set of orthogonal vectors that span the Hilbert space. Thus for a
Hilbert space H and an orthogonal set {φi |i ∈ 1, 2, . . . , n}; H = span({φi }),
Pvector or ket |ψi in H can be written as linear combination of φi ’s:
i.e. any
|ψi = i ci |φi i.
Basis vectors
P can be normalized, then they form the closure or completeness
relation: i |φi ihφi | = 1. We prove this in the following way. Any such two
orthonormal basis vectors |φi i and |φj i should obey:

hφi |φj i = δij (A.1)

Therefore
X X
|φi ihφi |φj i = |φi i δij = |φj i (A.2)
i i

Thus
X
|φi ihφi | = 1 (A.3)
i

which is known as the completeness or closure relation.

16
Representing state kets as column vectors:
The closure relation helps us to introduce a basis set for a state in the same
Hilbert space and to define the coefficients of the linear combination:
X X
|ψi = |φi ihφi |ψi = ci |φi i (A.4)
i i

where ci ≡ hφi |ψi.

Since the basis set forms an orthonormal set (hφi |φj i = δij ), |φi i’s can be rep-
resented by n orthonormal column vectors or unit vectors for Pna n-dimensional
~
Hilbert space. Thus |ψi can be written as a vector ψ = i=1 ci φ̂i , spanned
along the unit vectors φ̂i in n-dimensions. Then |ψi becomes a column matrix
of the same dimension:
 
c1
.  c2 
 
|ψi =  ..  (A.5)
 . 
cn

where we have already represented |φi i’s as

     
1 0 0
. 0 . 1 .  0
     
|φ1 i =  ..  ; |φ1 i =  ..  ; · · · ; |φn i =  . (A.6)

.. 
 .   .   . 
0 0 1

Representing operators as a matrices:

Suppose an operator  operates on state |ψi and produces a state |ψ 0 i, i.e.

Â|ψi = |ψ 0 i . (A.7)

17
Then it implies
X X
 ci |φi i = c0i |φi i
i i
X X
⇒ hφj |Â|φi ici = c0i hφj |φi i
i i
X X
⇒ Aji ci = c0i δij
i i
⇒ [Ac]j = c0j (A.8)

Thus Â|ψi = |ψ 0 i can be written in the matrix equation: Ac = c0 which is

explicitly
    
A11 A12 · · · A1n c1 c01
 A21 A22 · · · A2n   c2   c0 
  2 
..   ..  =  ..  . (A.9)
 
 .. .. . .
 . . . .  .   . 
An1 An2 · · · Ann cn c0n

For the eigenvalue equation A|ψi = λ|ψi the above will become
    
A11 A12 · · · A1n c1 c1
 A21 A22 · · · A2n   c2   c2 
= λ  ..  . (A.10)
    
 .. .. . . ..   .. 
 . . . .   .   . 
An1 An2 · · · Ann cn cn

Eigenstates and generalized expectation value

Suppose an operator  has N eigenvalues denoted and corresponding eigen-

states denoted by λp and |ψ p i respectively (p = 1, 2, . . . , n). Then a gen-
eralized expectation value of a different operator x̂ between two different
eigenkets will be
X
hψ p |x̂|ψ q i = hψ p |φi ihφi |x̂|φj ihφj |ψ q i
ij
X
= c∗p q
i xij cj
ij

= cpT xcq . (A.11)

18
 Appendix B : Green’s function at zero
and finite temperature

The Green’s function is generally defined as (also known as causal or time-

ordered Green’s function):
Gαβ (t, t0 ) ≡ −ihT̂ cα (t)c†β (t0 )i (B.1)

The retarded Green’s function is defined as

0 0 † 0
GRαβ (t, t ) ≡ −iθ(t − t ) N h0|{cα (t), cβ (t )}|0iN (B.2)

where |0iN = i c†i |0i is the N -particle ground state created by filling up
Q
all available occupancies or states i and |0i is the vacuum (zero occupancy
state).
Now we shall expand and rewrite as

0
Gαβ (t, t ) = −iθ(t − t ) N h0|{eiĤt cα e−iĤt eiĤt c†β e−iĤt }|0iN
R 0 0


iĤt0 † −iĤt0 iĤt † −iĤt
+ N h0|{e cβ e e cα e }|0iN

0 0
= −iθ(t − t ) eiEN (t−t ) N h0|cα e−iĤ(t−t ) c†β |0iN
0


−iEN (t−t0 ) † iĤ(t−t0 )
+e N h0|cβ e cα |0iN

0
= −iθ(t − t ) N h0|cα e−i(EN −Ĥ)(t−t ) c†β |0iN
0


† i(EN −Ĥ)(t−t0 )
+ N h0|cβ e cα |0iN (B.3)

19
Thus in the frequency domain, the retarded Green’s function becomes
Z ∞ 
0
R
Gαβ (ω) = − lim 0 i(ω+iη)
d(t − t )e θ(t − t ) N h0|cα e−i(EN −Ĥ)(t−t ) c†β |0iN
0
η→0 −∞

† i(EN −Ĥ)(t−t0 )
+ N h0|cβ e cα |0iN
Z ∞ 
−i(EN −Ĥ)(t−t0 )
X
=− lim 0 i(ω+iη)
d(t − t )e N h0|cα e |iiN +1 N +1 hi|c†β |0iN
η→0 0
i

† i(EN −Ĥ)(t−t0 )
+ N h0|cβ e |iiN −1 N −1 hi|cα |0iN

X  N h0|cα |iiN +1 † †
N +1 hi|cβ | 0iN N h0|cβ |iiN −1 N −1 hi|cα |0 iN

= +
i
ω + − EN − EN +1 ω + + EN − EN −1
(B.4)

This is known as the Lehmann or Kallen-Lehmann representation of the single

particle Green’s function (retarded here).
A diagonal component of the matrix GR will beome
X  | N h0 |c | iiN +1 |2 | N h0 |c†α | iiN −1 |2

R α
Gαα (ω) = +−E +E
+ + (B.5)
i
ω N N +1 ω + EN − EN −1

Doubt: Can I lift the

P P summation |iihi| in Eq. (B.4) when α = β by saying
i |iiN +1 N +1 hi| = i |iiN −1 N −1 hi| = 1? Do |iiN ’s form a complete set?

Finite temperature Green’s function

The single particle causal Green’s function at finite temperature is defined
in the following manner:

Gαβ (t, t0 ) ≡ −iTr [ρ̂ T̂ cα (t)c†β (t0 )] (B.6)

where ρ̂ is the density operator:

1 −β(Ĥ−µN̂ )
ρ̂ = e (B.7)
Z

20
with Z = i e−β(Ei −µNi ) = i hi|eβ(Ĥ−µN̂ ) |ii = Tr eβ(Ĥ−µN̂ ) being the parti-
P P
tion function.
The retarded Green’s function is defined in the same spirit used for the zero
temperature case:
0 0 † 0
GR
αβ (t, t ) ≡ −iθ(t − t )Tr [ρ̂ { cα (t), cβ (t )}] (B.8)

21
which again can be rewritten as
0 1
GR 0
αβ (t, t ) = −iθ(t − t ) Tr [e
−β(Ĥ−µN̂ )
(cα (t)c†β (t0 ) + c†β (t0 )cα (t))]
Z 
0 1 0 0
X
= −iθ(t − t ) hi|e −β(Ĥ−µN̂ )
eiĤt cα e−iĤt eiĤt c†β e−iĤt
Z i

iĤt0 † −iĤt0 iĤt −iĤt
+ e cβ e e cα e |ii

0 1 0 0
X
= −iθ(t − t ) hi|e −β(Ĥ−µN̂ )
eiĤt cα e−iĤ(t−t ) |jihj|c†β e−iĤt
Z ij

iĤt0 † iĤ(t−t0 ) −iĤt
+ e cβ e |jihj|cα e |ii

0 1 0 0
X
= −iθ(t − t ) e −β(Ei −µNi )
eiÊi t e−iEj (t−t ) e−iEi t hi|cα |jihj|c†β |ii
Z ij

iEi t0 iEj (t−t0 ) −iEi t †
+e e e cβ |jihj|cα |ii

0 1 0
X
= −iθ(t − t ) e −β(Ei −µNi )
ei(Ei −Ej )(t−t ) hi|cα |jihj|c†β |ii
Z ij

−i(Ei −Ej )(t−t0 ) †
+e hi|cβ |jihj|cα |ii
X
0 1 0
= −iθ(t − t ) e−β(Ei −µNi ) ei(Ei −Ej )(t−t ) hi|cα |jihj|c†β |ii
Z ij

−β(Ej −µNj ) i(Ei −Ej )(t−t0 ) †
e e hj|cβ |iihi|cα |ji [i → j in the second sum]
1 X −β(Ei −µNi )
= −iθ(t − t0 ) + e−β(Ej −µNj )


e
Z ij
0
× e−i(Ei −Ej )(t−t ) hi|cα |jihj|c†β |ii
(B.9)
0
Thus it is obvious to see that the Fourier transfrom from t − t to ω space
will produce
†
1 X hi|cα |jihj|cβ |ii −β(Ei −µNi ) −β(Ej −µNj )
GR


αβ (ω) = e + e (B.10)
Z ij ω + − Ei + Ej

22
Therefore a diagonal component of GR (ω) becomes

1 X |hi|cα |ji|2 −β(Ei −µNi ) −β(Ej −µNj )

GR


αα (ω) = e + e (B.11)
Z ij ω + − Ei + Ej

Consistency with zero temperature expression: Now we want to see

whether Eq. (B.11) turns into Eq. (B.5) at T = 0, i.e. β = ∞ limit. At
T = 0 we can have single particle excitations only in occupancy space, i.e.
from a ground state with N particles to N − 1 or N + 1 particles.
Thus
X  | N h0|cα |iiN +1 |2
−βEN −βEi,N +1
GR


αα (ω; T = 0, µ = 0) = lim e + e
β→0
i
ω + − Ei,N +1 + EN
| N −1 hi|cα |0iN |2

−βEN −βEi,N −1

X −βEi
+ + e +e / e
ω − EN + Ei,N −1 i
(B.12)

Now if for all real particle excitation, Ei,N ±1 > 0, and EN ≥ 0 corresponds
to the minimum energy level (ground state). Therefore except the e−βEN , all
other e−βEi -type terms can be dropped at β → ∞ limit. Thus we get
X  | N h0|cα |iiN +1 |2 | N −1 hi|cα |0iN |2 e−βEN

R
Gαα (ω; T = 0, µ = 0) = lim + +
β→0
i
ω +−E
i,N +1 + EN ω − EN + Ei,N −1 e−βEN
X  | N h0|cα |iiN +1 |2 | N −1 hi|cα |0iN |2

= +−E
+ +
i
ω i,N +1 + E N ω − EN + Ei,N −1

which is nothing but Eq. (B.5).

23