Contents

I. General denitions and equations 1

II. K
0
calculation 4
III. K calculation 6
IV. W(21)K(123) calculation 6
V. Q calculation 7
VI. T calculation 9
VII. G(12)T(213) calculation 12
VIII. Symmetries 14
IX. Products of Wannier functions 15
X. List of principal equations 17
XI. Correction to Polarizability 19
XII. Correction to Self Energy 20
References 21
I. GENERAL DEFINITIONS AND EQUATIONS
We dene the polarizability as a response to the scalar potential
1
P(1, 2) =
(1)
(2)
=
G

(1, 1
+
)
(2)
= G

(1, 3)
G
1

(3, 4)
(2)
G

(4, 1
+
)
= G

(1, 3)
0

(3, 4, 2)G

(4, 1
+
)
=

(1, 3)
0

(3, 4, 2)G

(4, 1
+
), (1)
where we have taken care of the fact that Greens function is diagonal in spin.
For the three point vertex function we have general equation

(1, 2, 3) = (1, 2)(1, 3) +

(1, 2)
G

(4, 5)
G

(4, 6)
0

(6, 7, 3)G

(7, 5). (2)

Assuming GW approximation for the self energy we have

(1, 2)
G

(3, 4)
=

(1, 3)(2, 4)W(2, 1)

(1, 2)G

(4, 3) [W(2, 3)W(4, 1) + W(2, 4)W(3, 1)] , (3)

which allows us to write for the vertex function

(1, 2, 3) = (1, 2)(1, 3) W(2, 1)G

(1, 4)
0

(4, 5, 3)G

(5, 2)
G

(12)

(54)[W(24)W(51) + W(25)W(41)]G

(46)
0

(673)G

(75).
(4)
Introducing the correction to the vertex function

(1, 2, 3) = W(2, 1)G

(1, 4)
0

(4, 5, 3)G

(5, 2)
G

(12)

(54)[W(24)W(51) + W(25)W(41)]G

(46)
0

(673)G

(75),
(5)
we obtain for it the following equation which might be solved iteratively
2

(1, 2, 3) = W(2, 1)[G

(13)G

(32) + G

(14)
0

(4, 5, 3)G

(5, 2)]
G

(12)

(54)[W(24)W(51) + W(25)W(41)]
[G

(43)G

(35) + G

(46)
0

(673)G

(75)]. (6)
We introduce the following notations
K

0
(123) = G

(13)G

(32), (7)
K

(123) = G

(14)
0

(4, 5, 3)G

(5, 2), (8)

K

(123) = K

0
(123) +K

0
(123), (9)
so that the equation for the correction to the vertex takes the following form

(123) = W(2, 1)K

(123)
+ G

(12)

(54)[W(24)W(51) + W(25)W(41)]K

(453)
= W(2, 1)K

(123)
+ G

(12)

W(24)
_
G

(54)K

(453) + G

(45)K

(543)

W(51). (10)
Further notations
Q(123) =

_
G

(21)K

(123) + G

(12)K

(213)

, (11)
T(213) = W(24)Q(453)W(51), (12)
and the equation for the vertex correction is simplied
3

(123) = W(2, 1)K

(123) + G

(12)T(213). (13)
The iterations are performed as the following. We take K = K
0
(Eqn. 7) as an initial
approach, then calculate Q (Eqn. 11), T (Eqn. 12), and (Eqn. 13). Then we calculate
correction to K (Eqn. 8) and the process is repeated.
II. K
0
CALCULATION
Here we introduce some technics and specify how to calculate K
0
.
In general we have the expansion in k-space using Wannier functions and products of
Wannier functions
K

0
(123; ;

) =
1
N
2
k

kq

tL

k
tL
(1)
kq
t

(2)
q
s
(3)K
k
0tL;t

L
(qs; ;

). (14)
Using the R-space representation for Wannier functions we can rewrite the above expres-
sion as the following
K

0
(123; ;

) =
1
N
k

RtL

e
iqR

R
tL
(1)
R

L
(2)
q
s
(3)K
R

R
0tL;t

(qs; ;

), (15)
where
K
R
0tL;t

(qs; ;

) =
1
N
k

k
e
ikR
K
k
0tL;t

L
(qs; ;

), (16)
and
K
k
0tL;t

L
(qs; ;

) =

R
e
ikR
K
R
0tL;t

L
(qs; ;

). (17)
Based on the above formulas we can write immediately
K
k
0tL;t

L
(qs; ;

) =

G
k
tL;t

L
()
k
t

L
|
kq
t

q
s
G
kq
t

;t

), (18)
4
or on frequency
K
k
0tL;t

L
(qs; ; ) =

G
k
tL;t

L
()
k
t

L
|
kq
t

q
s
G
kq
t

;t

( ). (19)
We store it in (; )-representation. So
K
k
0tL;t

L
(qs; ; ) =
1

2
e
i
K
k
0tL;t

L
(qs; ; )
. .
large at =0
+
1

2
e
i
K
k
0tL;t

L
(qs; ; )
. .
large at =
(20)
In the rst term strong -oscillations near = 0 are damped by exponential factor which
has weak -dependence near = 0. In the second term we have to ensure this by rearranging
the exponential factors as the following
K
k
0tL;t

L
(qs; ; ) =
1

2
e
i
K
k
0tL;t

L
(qs; ; )
. .
smooth function of
+e
i
1

2
e
i()
K
k
0tL;t

L
(qs; ; )
. .
smooth function of
.
(21)
We introduce
AK
k
0tL;t

L
(qs; ; ) =
1

2
e
i
K
k
0tL;t

L
(qs; ; ), (22)
and
BK
k
0tL;t

L
(qs; ; ) =
1

2
e
i()
K
k
0tL;t

L
(qs; ; ). (23)
Back transformation
K
k
0tL;t

L
(qs; ; ) =
_
de
i
K
k
0tL;t

L
(qs; ; )
=
_
de
i
AK
k
0tL;t

L
(qs; ; ) +
_
de
i()
BK
k
0tL;t

L
(qs; ; ).
(24)
5
III. K CALCULATION
In accordance to (8) we have
K

(123; ;

) =
_ _
d(45)
_ _
d

(14;

)
0

(453;

)G

(52;

).
(25)
Here we use representation in terms of
k
tL
.
K
k
tL;t

L
(qs; ;

) =

_ _
d

G
k
tL;t

L
(

0k
t

;t

L
(qs;

)G
kq
t

;t

), (26)
which has the following form on frequency
K
k
tL;t

L
(qs; ; ) =

G
k
tL;t

L
()

0k
t

;t

L
(qs; ; )G
kq
t

;t

( ). (27)
IV. W(21)K(123) CALCULATION
Using representation (15) we have

R
tL;t

L
(qs;

) =

W
R
tLL

;t

L
()K
R
tL

;t

L
(qs;

), (28)
where we introduced the tight binding form for the interaction
W
R
tLL

;t

L
() =
_ _
d(12)
0
tL
(1)
0
tL
(1)W(12; )
R
t

L
(2)
R
t

L
(2). (29)
Convenient to use mixed ; representation to calculate this quantity.

R
tL;t

L
(qs; ; ) =

W
R
tLL

;t

L
()K
R
tL

;t

L
(qs; ; ). (30)
6
V. Q CALCULATION
In accordance to (11)
Q(123; ;

) =

_
G

(21;

)K

(123; ;

) + G

(12;

)K

(213;

; )

, (31)
or
Q(123;

) =

_
G

(21; )K

(123;

) + G

(12; )K

(213;

,
(32)
Q(123; ; ) =

_
G

(21; )K

(123; ; ) + e
i
G

(12; )K

(213; ; )

. (33)
Accepting the tight binding approximation and with use of the real space expansions for
G and K we obtain the following representation
Q(12; qs; ; ) =

Rt

LL

R
tL
(2)
R
tL
(2)
R

L
(1)
R

L
(1)e
iqR

{e
iqR

G
,R

R
tL;t

()K
RR

;tL

(qs; ; )
+ e
i
G
,RR

;tL
()K
R

R
tL

;t

(qs; ; )}. (34)

From this expression we see that we can use the following representation for Q:
Q(12; qs; ; ) =

Rtn

e
iqR

R
tn
(2)
R

n
(1)Q
R

R
tn;t

(qs; ; ), (35)
with
Q
R

R
tn;t

(qs; ; ) =

LL

tL

tL

tn

L

t

n

{e
iqR

G
,R

R
tL;t

()K
RR

;tL

(qs; ; )
+ e
i
G
,RR

;tL
()K
R

R
tL

;t

(qs; ; )}. (36)

7
Taking R = 0 and then changing R

R we get
Q
R
tn;t

n
(qs; ; ) =

LL

tL

tL

tn

L

t

n

{e
iqR
G
R
tL;t

L
()K
,R
t

;tL

(qs; ; )
+ e
i
G
,R
t

;tL
()K
R
tL

;t

L
(qs; ; )}. (37)
Now we take care of -dependence writing the expression in the brackets as the following
e
iqR
G
R
tL;t

L
()
_
AK
,R
t

;tL

(qs; ; ) + e
i
BK
,R
t

;tL

(qs; ; )

+ e
i
G
R
tL;t

L
()
_
AK
R
tL

;t

L
(qs; ; ) + e
i
BK
R
tL

;t

L
(qs; ; )

= AQ
R
tLL

;t

L
(qs; ; ) + e
i
e
iqR
BQ
R
tLL

;t

L
(qs; ; ), (38)
where
AQ
R
tLL

;t

L
(qs; ; ) = e
iqR
G
R
tL;t

L
()AK
,R
t

;tL

(qs; ; )
+ G
R
tL;t

L
()BK
R
tL

;t

L
(qs; ; ), (39)
BQ
R
tLL

;t

L
(qs; ; ) = G
R
tL;t

L
()BK
,R
t

;tL

(qs; ; )
+ e
iqR
G
R
tL;t

L
()AK
R
tL

;t

L
(qs; ; ), (40)
and
BQ
R
tLL

;t

L
(qs; ; ) = AQ
,R
t

;tLL

(qs; ; ). (41)
So
Q
R
tn;t

n
(qs; ; ) =

LL

tL

tL

tn

L

t

n

{AQ
R
tLL

;t

L
(qs; ; ) + e
i
e
iqR
AQ
,R
t

;tLL

(qs; ; )}. (42)

We denote
8
AQ
R
tn;t

n
(qs; ; ) =

LL

tL

tL

tn

L

t

n
AQ
R
tLL

;t

L
(qs; ; ).
(43)
Then
Q
R
tn;t

n
(qs; ; ) = AQ
R
tn;t

n
(qs; ; ) + e
i
e
iqR
AQ
R
t

;tn
(qs; ; ), (44)
and in q-space
Q
q

tn;t

(qs; ; ) = AQ
q

tn;t

(qs; ; ) + e
i
AQ
qq

;tn
(qs; ; ). (45)
We have the symmetry here
Q
q

tn;t

(qs; ; ) = e
i
Q
qq

;tn
(qs; ; ). (46)
Now we are considering the transformation , where

= + /2.
Q
q

tn;t

(qs; ; ) =
_
/2
0
d{cos ( + /2)
_
AQ
q

tn;t

(qs; ; ) + AQ
q

tn;t

(qs; ; )

i sin ( + /2)
_
AQ
q

tn;t

(qs; ; ) AQ
q

tn;t

(qs; ; )

+ cos ( /2)
_
AQ
qq

;tn
(qs; ; ) + AQ
qq

;tn
(qs; ; )

+ i sin ( /2)
_
AQ
qq

;tn
(qs; ; ) AQ
qq

;tn
(qs; ; )

}. (47)
Another symmetry property is here
Q
q

tn;t

(qs; ; ) = Q
qq

;tn
(qs; ; ). (48)
VI. T CALCULATION
From the equation (12) we have
9
T(213;

; ) =
_ _
d(45)
_ _
d

W(24;

)Q(453;

)W(51;

)
=
_ _
d(45)
_ _
d

W(24;

)Q(453;

)W(51;

).
(49)
Using frequency representation for Q:
Q(453;

) =
1

e
i

e
i

Q(453;

), (50)
and performing -integrations we get
T(213;

; ) =
1

e
i
e
i

)
_ _
d(45)W(24;

)Q(453;

)W(51;

).
(51)
We introduce
T(213;

) =
_ _
d(45)W(24;

)Q(453;

)W(51;

), (52)
which means
T(213;

; ) =
1

e
i
e
i

)
T(213;

). (53)
Or, changing the variables
T(213;

) =
1

e
i

e
i

T(213;

). (54)
Here we show some transformations
T(213;

) =
_ _
dd

e
i

T(213;

)e
i

, (55)
10
T(213; ; ) =
_
d

e
i

T(213;

), (56)
T(213;

) =
_
de
i

T(213; ; ), (57)
T(213; ; ) =
1

e
i

T(213;

). (58)
Formula (52) also means that
T(213; ; ) =
_ _
d(45)W(24; + /2)Q(453; ; )W(51; /2). (59)
With use of
tn
-product basis we obtain
T
q

tn;t

(qs; ; ) =

;t

W
q

tn;t

( + /2)Q
q

;t

(qs; ; )W
q

q
t

;t

( /2). (60)
Which means
T
q

tn;t

(qs; ; ) =

;t

W
q

tn;t

( /2)Q
qq

;t

(qs; ; )W
q

q
t

;t

( + /2)
=

;t

W
qq

;t

( + /2)Q
qq

;t

(qs; ; )W
q

;tn
( /2)
= T
qq

;tn
(qs; ; ). (61)
Back transform to :
T
q

tn;t

(qs; ; ) =
1

0
e
i(+/2)
T
q

tn;t

(qs; ; ) +
1

0
e
i(+/2)
T
q

tn;t

(qs; ; )
= AT
q

tn;t

(qs; ; ) + e
i
BT
q

tn;t

(qs; ; ), (62)
where we have dened
11
AT
q

tn;t

(qs; ; ) =
1

0
e
i(/2)
T
q

tn;t

(qs; ; )
=
1

0
e
i(+/2)
T
q

tn;t

(qs; ; ), (63)
and
BT
q

tn;t

(qs; ; ) =
1

0
e
i(+/2)
T
q

tn;t

(qs; ; )
=
1

0
e
i(+/2)
T
qq

;tn
(qs; ; )
= AT
qq

;tn
(qs; ; ), (64)
So we need only AT and
AT
q

tn;t

(qs; ; ) = e
i

0
e
i
T
qq

;tn
(qs; ; )
= e
i

0
{cos ()T
qq

;tn
(qs; ; ) i sin ()T
qq

;tn
(qs; ; )}. (65)
BT
R
tn;t

n
(qs; ; ) = e
iqR
AT
R
t

;tn
(qs; ; ). (66)
VII. G(12)T(213) CALCULATION

(123; ;

) = G

(12;

)T(213;

; ). (67)

(123;

) = G

(12; )T(213;

). (68)

(123; ; ) = G

(12; )T(213; ; ). (69)

12
Below we use the following representations
G

(12; ) =

RR

tL

R
tL
(1)G
R

R
tL;t

( )
R

L
(2), (70)

R
tL;t

L
(qs; ; ) =
1
N
k

k
e
ikR

k
tL;t

L
(qs; ; )
=
1
N
k

k
e
ikR
_ _
d(12)
k
tL
(1)
kq
t

(2)

(12; qs; ; )
=

e
iq(R+R

)
_ _
d(12)
R

tL
(1)
R+R

(2)

(12; qs; ; ) (71)

Now we use (69) and (70) in (71):

R
tL;t

L
(qs; ; ) =

e
iq(R+R

)
G
R

;t

( )

_ _
d(12)
R

L
(2)
(R+R

)
t

(2)T(21; qs; ; )
R

L
(1)
R

tL
(1). (72)
In tight binding approximation it looks like the following

R
tL;t

L
(qs; ; ) =

e
iq(R+R

)
G
R
tL

;t

L
( )

_ _
d(12)
(R+R

)
t

(2)
(R+R

)
t

(2)T(21; qs; ; )
R

tL
(1)
R

tL
(1).
(73)
Now we use the fact that the products of Wannier functions are centered on the same
site and as such they may be expanded in one-site product-basis functions:

tL
(1)
R

tL
(1) =

tL

tL

tn

tn
(1). (74)
So we can rewrite (73):

R
tL;t

L
(qs; ; ) =

e
iq(R+R

)
G
R
tL

;t

L
( )

nn

L

t

_ _
d(12)
R+R

(2)T(21; qs; ; )
R

tn
(1)

tL

tL

tn
. (75)
13
But we have similar to (71)
T
R
t

;tn
(qs; ; ) =

e
iq(R+R

)
_ _
d(12)
R

n
(2)
R+R

tn
(1)T(21; qs; ; ) (76)
Or changing the variables
T
R
t

;tn
(qs; ; ) =

e
iqR

_ _
d(12)
R+R

(2)
R

tn
(1)T(21; qs; ; ) (77)
Using this expression in (75) we get nally

R
tL;t

L
(qs; ; ) = e
iqR

G
,R
tL

;t

( )

nn

L

t

n
T
R
t

;tn
(qs; ; )

tL

tL

tn
. (78)
VIII. SYMMETRIES
From the equation
K

0
(123; ;

) = G

(13; )G

(32;

), (79)
it follows immediately that
K

0
(123;

; ) = K

0
(213; ;

). (80)
Now if we assume that

0
(123;

; ) =

0
(213; ;

) we can show from (25) that

K

(123;

; ) = K

(213; ;

). (81)
The idea is to prove now by induction that if the equality holds for K it holds also for
, which easily follows from the equation
14

(123; ;

) = W(21;

)K

(123; ;

)
+ G

(12;

)
_ _
d(45)
_ _
d

[W(24;

)W(51;

) + W(25;

)W(41;

)]

(54;

)K

(453;

). (82)
IX. PRODUCTS OF WANNIER FUNCTIONS
In order to form orthonormalized products of Wannier functions (we only are doing that
for one-centered products) we rst form all possible products

tL
(1)

tL
(1) with the same
t. Then we form overlap matrix O
t
ij
where indeces i, j run over all products and diagonalize
this matrix
O
t
ij
=

k
Q
t
ik

t
k
Q
t
kj
. (83)
After that we form linear combinations of products which correspond to eigen vectors
with nonvanishing eigen values

tn
(1) =
1
_

t
k

LL

Q
t
LL

;n

tL
(1)

tL
(1) =

LL

X
t
LL

;n

tL
(1)

tL
(1). (84)
With above construction we can calculate the following integrals with band states

|
kq

q
tn
=

|
kq

M
q
i

M
q
i
|
q
tn
, (85)
where

M
q
i
|
q
tn
=

R
e
qR

M
q
i
|
R
tn
=

R
e
qR

LL

X
tn
LL

M
q
i

R
tL
|
R
tL

LL

X
tn
LL

1
N
k

M
q
i

kq
tL

|
k
tL
=

LL

X
tn
LL

I
0t
LL
(q; i), (86)
15
with

I
0t
LL
(q; i) =
1
N
k

k
tL
|
kq
tL

M
q
i
. (87)
Interaction matrices in the basis of products can be calculated similarly
W
q
tn;t

() =

ij

q
tn
|M
q
i
W
q
ij
()M
q
i
|
q
tn

, (88)
with
M
q
i
|
q
tn
=

LL

X
tn
LL
I
0t
LL
(q; i). (89)
We store M
q
i
|
q
tn
as M P OVERL(n pbtot, nwpmax, natom loc, ndim3 k).
And interaction in real space
W
R
tLL

;t

() =
1
N
k

q
e
iqR

ij
I
0t
LL
(q; i)W
q
ij
()I
0t

(q; j). (90)

It is useful to dene also orthonormalized linear combinations of
q
tn
. For this purpose
we construct overlap matrix and diagonalize it
O
q
tn;t

=
q
tn
|
q
t

q
tn
|

M
q
i

M
q
i
|
q
t

s
Q
q
tn;s

q
s
Q
q
s;t

. (91)
After that the right orthonormal products are

q
s
(1) =
1

q
s

tn
Q
q
tn;s

q
tn
(1) =

tn
Y
q
tn;s

q
tn
(1). (92)
Interaction matrices in the orthonormalized basis of products
W
q
ss

() =

ij

q
s
|M
q
i
W
q
ij
()M
q
i
|
q
s

, (93)
where
M
q
i
|
q
s
=

tn
Y
q
tn;s
M
q
i
|
q
tn
. (94)
We store M
q
i
|
q
s
as M P OVERL Q(n pbtot, nwp full, ndim3 k).
16
X. LIST OF PRINCIPAL EQUATIONS
We begin by preparing arrays G
k
tL;t

L
(),
k
tL
|
kq
t

q
s
,
t
L
|
t
L

t
n
, W
q
tn;t

(), and
W
R
tLL

;t

().
K
k
0tL;t

L
(qs; ; ) =

G
k
tL;t

L
()
k
t

L
|
kq
t

q
s
G
kq
t

;t

( ). (95)
Then we transform K
0
in (; )-representation
K
k
0tL;t

L
(qs; ; ) =
1

e
i
K
k
0tL;t

L
(qs; ; ). (96)
On the rst iteration we put K = 0. And we start every iteration adding K
0
and K
into K
K
k
tL;t

L
(qs; ; ) = K
k
0tL;t

L
(qs; ; ) +K
k
tL;t

L
(qs; ; ). (97)
Then we transform the sum from k-space into R-representation
K
R
tL;t

L
(qs; ; ) =
1
N
k

k
e
ikR
K
k
tL;t

L
(qs; ; ). (98)
Next step is to calculate Q
AQ
R
tLL

;t

L
(qs; ; ) = e
iqR
G
R
tL;t

L
()AK
,R
t

;tL

(qs; ; )
+ G
R
tL;t

L
()BK
R
tL

;t

L
(qs; ; ), (99)
AQ
R
tn;t

n
(qs; ; ) =

LL

tL

tL

tn

L

t

n
AQ
R
tLL

;t

L
(qs; ; ).
(100)
transform it to (q

)-representation
17
AQ
q

tn;t

(qs; ; ) =

R
e
iq

R
AQ
R
tn;t

n
(qs; ; ), (101)
Q
q

tn;t

(qs; ; ) =
_
/2
0
d{cos ( + /2)
_
AQ
q

tn;t

(qs; ; ) + AQ
q

tn;t

(qs; ; )

i sin ( + /2)
_
AQ
q

tn;t

(qs; ; ) AQ
q

tn;t

(qs; ; )

+ cos ( /2)
_
AQ
qq

;tn
(qs; ; ) + AQ
qq

;tn
(qs; ; )

+ i sin ( /2)
_
AQ
qq

;tn
(qs; ; ) AQ
qq

;tn
(qs; ; )

}. (102)
and calculate T
T
q

tn;t

(qs; ; ) =

;t

W
q

tn;t

( + /2)Q
q

;t

(qs; ; )W
q

q
t

;t

( /2).
(103)
Now we transform T from (q

; ; )-representation into (R; ; )-representation

AT
q

tn;t

(qs; ; ) = e
i

0
{cos ()T
qq

;tn
(qs; ; ) i sin ()T
qq

;tn
(qs; ; )}. (104)
AT
R
tn;t

n
(qs; ; ) =
1
N
k

e
iq

R
AT
q

tn;t

(qs; ; ). (105)
At last we are ready to calculate the correction to the vertex function
A
R
tL;t

L
(qs; ; ) =

W
R
tLL

;t

L
()AK
R
tL

;t

L
(qs; ; )
e
iqR

G
,R
tL

;t

( )

nn

L

t

n
AT
R
t

;tn
(qs; ; )

tL

tL

tn
. (106)
Then we transform the sum from R-space into k-representation
18

k
tL;t

L
(qs; ; ) =

R
e
ikR

R
tL;t

L
(qs; ; ), (107)
and from (; )- to (; )-representation

k
tL;t

L
(qs; ; ) =
_
de
i

k
tL;t

L
(qs; ; ), (108)
Finally we calculate K
K
k
tL;t

L
(qs; ; ) =

G
k
tL;t

L
()

0k
t

;t

L
(qs; ; )G
kq

;t

( ), (109)
and transform K in (; )-representation
K
k
tL;t

L
(qs; ; ) =
1

e
i
K
k
tL;t

L
(qs; ; ). (110)
We go to (97) to close the loop.
XI. CORRECTION TO POLARIZABILITY
We represent the correction to polarizability using Wannier product basis as the following
P(12; ) =
1
N
k

ss

q
s
(1)P
q
ss

()
q
s

(2), (111)
where
P
q
ss

() =
1
N
k

tL

q
s

kq
t

|
k
tL
K
k
tL;t

L
(qs

; = 0; ). (112)
After that the correction expressed in full product basis is
P
q
ij
() =

ss

M
q
i
|
q
s
P
q
ss

()
q
s

|M
q
j
. (113)
19
XII. CORRECTION TO SELF ENERGY
In general

(12; ) =
1

_ _
d(34)G

(13;

(324;

; )W(41;

). (114)
Using k-space Wannier representation we get

k
tL;t

L
() =
1

1
N
k

q
s

k
tL
|
k+q
t

G
k+q
t

;t

)
k+q
t

;t

(qs;

; )W
q
ss

).
(115)
We store
k+q
t

;t

(qs;

; ) as
k+q
t

;t

(qs; ; ) with =

+
2
and =

.
Below we use the following symmetry relations
If < 0 and < 0 then

k+q
t

;t

(qs; ; ) =
,kq
t

;t

(qs; ||; ||). (116)

If < 0 and 0 then

k+q
t

;t

(qs; ; ) =
,k
t

;t

(qs; ; ||). (117)

If 0 and < 0 then

k+q
t

;t

(qs; ; ) =
,k
t

;t

(qs; ||; ). (118)

If 0 and 0 then we just use
k+q
t

;t

(qs; ; ).
So depending on the sign of and we use the following formulae to calculate correction
to self energy
If < 0 and < 0 then

k
tL;t

L
(

; ) =
1
N
k

k
tL
|
kq
t

q
s

G
kq
t

;t

,k+q
t

;t

(qs; ||; ||)W

q
ss

). (119)
20
If < 0 and 0 then

k
tL;t

L
(

; ) =
1
N
k

q
s

k
tL
|
k+q
t

G
k+q
t

;t

,k
t

;t

(qs; ; ||)W
q
ss

). (120)
If 0 and < 0 then

k
tL;t

L
(

; ) =
1
N
k

k
tL
|
kq
t

q
s

G
kq
t

;t

,k
t

;t

(qs; ||; )W
q
ss

). (121)
If 0 and 0 then

k
tL;t

L
(

; ) =
1
N
k

q
s

k
tL
|
k+q
t

G
k+q
t

;t

,k+q
t

;t

(qs; ; )W
q
ss

). (122)
And in the end

k
tL;t

L
() =
1

k
tL;t

L
(

; ). (123)
21