Formulation of Tight-Binding GW Algorithm for Graphene

Formulation of Tight-Binding GW Algorithm for
Graphene
Ahmad Syahroni
under supervision of
M. Aziz Majidi, Ph.D. and Prof. Andrivo Rusydi, Ph.D.
Universitas Indonesia
May 30, 2014
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 1 / 31
Motivation
Presentation Outline
1 Motivation
2 Graphene
3 Electron-electron Interactions
4 Implementation of GW
5 Numerical Considerations
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Motivation
Motivation
1 Graphene is now one of the hottest materials in physics
Motivation
Motivation

2 e-e interactions play crucial roles
Motivation
Motivation

3 There exists DFT-based GW, but there is an issue of inflexibility
Motivation
Motivation

3 There exists DFT-based GW, but there is an issue of inflexibility
4 A complete TB-based GW algorithm for Graphene seems not
available so far
Graphene
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Graphene
Graphene crystal structure
Triangular lattice with two atoms basis per unit cell
Graphene
Tight-binding (TB) approximation

The TB Hamiltonian for electrons in graphene in real-space
representation
X
H0 = t cA,i, cB,j, + cB,j, cA,i, (1)
<i,j>,
Graphene

representation
X
H0 = t cA,i, cB,j, + cB,j, cA,i, (1)
<i,j>,
The TB Hamiltonian for electrons in graphene in k-space

representation
0 (k)

X cA,k,
H0 = cA,k, cB,k, (2)
(k) 0 cB,k,
k,
Graphene

representation
X
H0 = t cA,i, cB,j, + cB,j, cA,i, (1)
<i,j>,
The TB Hamiltonian for electrons in graphene in k-space

representation
0 (k)

X cA,k,
H0 = cA,k, cB,k, (2)
(k) 0 cB,k,
k,
with

ikx a/ 3 ikx a/(2 3) ky a
(k) = t e + 2e cos (3)
2
Electron-electron Interactions
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Electron-electron interaction
In vacuum
ke2
Z
0
V (s) = V (|r r |) = ; V (q) = d3 s eiq.s V (s) (4)
|r r0 |
Electron-electron interaction
In vacuum
ke2
Z
0
V (s) = V (|r r |) = ; V (q) = d3 s eiq.s V (s) (4)
|r r0 |
In graphene lattice
ke2
V (|Ri Rj + d,0 |) = V (|sn + d,0 |) = (5)
|sn + d,0 |
, 0 X
V, 0 (q) = eiqsn V (|sn + d,0 |) = eiqd,0 V (q) (6)
n
Feynman diagrammatic representation of interaction

line
Bare interaction line
Feynman diagrammatic representation of interaction

line
Bare interaction line
Dressed interaction line
Implementation of GW
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Solving the many-body problem
H = H0 + Hint (7)
H = H0 + Hint (7)
Dyson equation
H = H0 + Hint (7)
Dyson equation
0 0
G, ,
, 0 (k, in ) = G0 , 0 (k, in )
,0
X X ,
+ G0 ,1 1 (k, in )11,
,2
2
(k, in )G22, 0 (k, in ) (8)
1 ,2 1 ,2
H = H0 + Hint (7)
Dyson equation
0 0
G, ,
, 0 (k, in ) = G0 , 0 (k, in )
,0
X X ,
+ G0 ,1 1 (k, in )11,
,2
2
(k, in )G22, 0 (k, in ) (8)
1 ,2 1 ,2
As matrix equation
1
[G(k, in )] = [G0 (k, in )]1 [(k, in )]

(9)
The GW self-energy
The GW self-energy
Tadpole diagram :
0 0
, ,
XX
, 0 (k, in )tadpole = n0 ,0 W, 0 (q = 0, ix = 0) (10)
0 0
The GW self-energy
= +
Tadpole diagram :
0 0
, ,
XX
, 0 (k, in )tadpole = n0 ,0 W, 0 (q = 0, ix = 0) (10)
0 0
Shell diagram :
0 0 0
, G, ,
XX
, 0 (k, in )shell = T , 0 (k + q, in + in ) W, 0 (q, ix )
ix q
(11)
Dressing the interaction line through RPA
In matrix notation
h i1
[W (q, ix )] = [V (q)]1 [(q, ix )] (12)
Dressing the interaction line through RPA
In matrix notation
h i1
[W (q, ix )] = [V (q)]1 [(q, ix )] (12)
The polarization bubble diagram :
0 X X ,0 0
,
, 0 (q, ix ) = (1)T G,0 (k, in ) G,
, 0 (k q, in ix )
in k
(13)
Numerical Considerations
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Self-energy interpolation
Assume that s has the form of S = Ax + By + C, where A, B, and C

are constants
Assume that s has the form of S = Ax + By + C, where A, B, and C

are constants
1
x1 y1 1 A S1 A x1 y1 1 S1
x2 y2 1 B = S2 B = x2 y2 1 S2 (14)
x3 y3 1 C S3 C x3 y3 1 S3
Umklapp-processes
The k + q as an argument of function more correctly written of the form
k+q=k+q+G (15)
Umklapp-processes
The resulting k + q points outside the first BZ have to be remapped
into first BZ by adding vector G
Umklapp-processes
G is separated into six different vectors G1 , G2 , G3 , G4 , G5 , and G6
Ahmad Syahroni (Universitas Indonesia) Figure:

FormulationSix differentGWGAlgorithm
of Tight-Binding vectors for Graphene May 30, 2014 19 / 31
Result
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Result
Dressed Interaction Line
Dyson-like equation for the dressed interaction line (W)

1
[W (q, ix )] = [V (q)]1 [(q, ix )]

(16)
Result

1
[W (q, ix )] = [V (q)]1 [(q, ix )]

(16)
V(q) has the implicit form of
V (q)eiqd V (q)eiqd

V (q) V (q)
V (q)eiqd V (q) V (q)eiqd V (q)
[V (q)] = (17)
V (q) V (q)eiqd V (q) V (q)eiqd
Result

1
[W (q, ix )] = [V (q)]1 [(q, ix )]

(16)
V(q) has the implicit form of
V (q)eiqd V (q)eiqd

V (q) V (q)
[V (q)] = (17)
V (q) V (q)eiqd V (q) V (q)eiqd
Dyson-like equation for the dressed interaction line (rearranged)

1
[W (q, ix )] = [I] [V (q)] [(q, ix )] [V (q)] (18)
Result
Analytic continuation
The rules:
Result
The rules:
For in or ix that appears as an external variable, we can simply
replace it with + i0+ in both left and right hand sides of the
equation.
Result
The rules:
For in or ix that appears as an external variable, we can simply
replace it with + i0+ in both left and right hand sides of the
equation.
For in or ix that appears as an internal variable, we have to do
a Hilbert transformation for the corresponding function.
Im G (k, + i0+ )
Z
1
G (k, in ) = d (19)
in
Result
We avoid the double integral
Result
We avoid the double integral

First way:
Laplace transformation
Z
1
= i d exp[i(ix + 1 2 )]
ix + 1 2
0
Z
= i d ei(ix ) ei1 ei2 (20)
0
Result
Second way :
Apply the identity
1 1
=P = i( + 1 2 ) (21)
+ i0+ + 1 2 + 1 2
Result
Second way :
Apply the identity
1 1
=P = i( + 1 2 ) (21)
+ i0+ + 1 2 + 1 2
We apply Kramers-Kronig transformation to obtain the real part

0
Im , 0 +
, 0 (q, + i0 )
Z
0 1
Re ,
, 0 q, + i0+ = P d 0
(22)
0
Result
Density of states
1 X
DOS() = ( (k)) (23)
N
k
Result
Density of states
1 X
DOS() = ( (k)) (23)
N
k
We present Diracs delta function as a limit of Lorentzian

( (k)) = lim
0 ( (k))2 + 2
+
1 1
= lim Im
0 + + i (k)
1 1
= Im +
+ i0 (k)
1
= Im GR (k, ) (24)

Result
Density of states
1 X
DOS() = ( (k)) (23)
N
k
We present Diracs delta function as a limit of Lorentzian

( (k)) = lim
0 ( (k))2 + 2
+
1 1
= lim Im
0 + + i (k)
1 1
= Im +
+ i0 (k)
1
= Im GR (k, ) (24)

In relation with Greens function, the density of states is
1 X 1
DOS() = Im GR (k, ) (25)
N
Ahmad Syahroni (Universitas Indonesia)
k
Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 25 / 31
Result
Kubo formula for optical conductivity
The real part of the conductivity

1
Re [ (q, )] = Im [ (q, )] (26)

Result
Kubo formula for optical conductivity
The real part of the conductivity

1
Re [ (q, )] = Im [ (q, )] (26)

with the current-current correlation function
X
(q, ) = T [v (k)G(k, )v (k + q)G(k + q, + )] (27)
k,
GW Algorithm
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
GW Algorithm
GW Algorithm
1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

then perform Dyson equation to compute [G (k, + i0+ )]
GW Algorithm

2 Compute the density of states
GW Algorithm

3 Compute the polarization bubble
GW Algorithm

4 Compute the dressed interaction line
GW Algorithm

5 Compute the direct self-energy and the exchange self-energy
GW Algorithm

6 Add the direct and the exchange self-energy to obtain the new
total self-energy [ (k, + i0+ )]
GW Algorithm

7 Check the difference. If
k, + i0+ last result k, + i0+ previous guess

(28)
then we assume the self consistency has been achieved.
GW Algorithm


(28)
Otherwise
k, + i0+ new guess =

(1 ) k, + i0+ previous guess + k, + i0+ last result

GW Algorithm


(28)
Otherwise
k, + i0+ new guess =

(1 ) k, + i0+ previous guess + k, + i0+ last result

Note: the resulting [G (k, + i0+ )] will further be used to compute the
density of states and the optical conductivity
Conclusion
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
Conclusion
Conclusion
Conclusion
Conclusion
1 We have constructed an algorithm to implement GW method in

the frame of tigh-binding approximation with the aid of Feyman
diagrams.
Conclusion
Conclusion

diagrams.
2 Through our derivation we show the subtleties in obtaining the
proper expressions of the bare and the dressed electron-electron
Coulomb interactions in the reciprocal-lattice space, by taking
carefully into account the existence of two sub lattices in
graphene.
Conclusion
Conclusion

diagrams.
2 Through our derivation we show the subtleties in obtaining the
proper expressions of the bare and the dressed electron-electron
Coulomb interactions in the reciprocal-lattice space, by taking
carefully into account the existence of two sub lattices in
graphene.
3 We have proposed a strategy to save some computing time by
introducing a systematic interpolation scheme for the self-energy
and the interaction line to span the full Brillouin zone.
qm
1 Motivation
2 Graphene
6 Result
7 GW Algorithm
8 Conclusion
9 qm
qm
~
x = p (29)
i

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Formulation of Tight-Binding GW Algorithm for

May 30, 2014

1 Graphene is now one of the hottest materials in physics

1 Graphene is now one of the hottest materials in physics

1 Graphene is now one of the hottest materials in physics

1 Graphene is now one of the hottest materials in physics

Graphene crystal structure

Triangular lattice with two atoms basis per unit cell

Tight-binding (TB) approximation

Tight-binding (TB) approximation

The TB Hamiltonian for electrons in graphene in k-space

Tight-binding (TB) approximation

The TB Hamiltonian for electrons in graphene in k-space

Feynman diagrammatic representation of interaction

Feynman diagrammatic representation of interaction

Dressed interaction line

Solving the many-body problem

Solving the many-body problem

Solving the many-body problem

Solving the many-body problem

Dressing the interaction line through RPA

Dressing the interaction line through RPA

Assume that s has the form of S = Ax + By + C, where A, B, and C

Assume that s has the form of S = Ax + By + C, where A, B, and C

Ahmad Syahroni (Universitas Indonesia) Figure:

Dressed Interaction Line

Dyson-like equation for the dressed interaction line (W)

Dressed Interaction Line

Dyson-like equation for the dressed interaction line (W)

V(q) has the implicit form of

Dressed Interaction Line

Dyson-like equation for the dressed interaction line (W)

V(q) has the implicit form of

Dyson-like equation for the dressed interaction line (rearranged)

We avoid the double integral

We avoid the double integral

We apply Kramers-Kronig transformation to obtain the real part

Kubo formula for optical conductivity

The real part of the conductivity

Kubo formula for optical conductivity

The real part of the conductivity

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

(1 ) k, + i0+ previous guess + k, + i0+ last result

1 Guess an initial value of the self-energy matrix [ (k, + i0+ )],

(1 ) k, + i0+ previous guess + k, + i0+ last result

1 We have constructed an algorithm to implement GW method in

1 We have constructed an algorithm to implement GW method in

1 We have constructed an algorithm to implement GW method in

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