Formulation of Tight-Binding GW Algorithm For Graphene
Formulation of Tight-Binding GW Algorithm For Graphene
Graphene
Ahmad Syahroni
under supervision of
M. Aziz Majidi, Ph.D. and Prof. Andrivo Rusydi, Ph.D.
Universitas Indonesia
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 2 / 31
Motivation
Motivation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 3 / 31
Motivation
Motivation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 3 / 31
Motivation
Motivation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 3 / 31
Motivation
Motivation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 3 / 31
Graphene
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 4 / 31
Graphene
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 5 / 31
Graphene
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 6 / 31
Graphene
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 6 / 31
Graphene
with
ikx a/ 3 ikx a/(2 3) ky a
(k) = t e + 2e cos (3)
2
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 6 / 31
Electron-electron Interactions
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 7 / 31
Electron-electron Interactions
Electron-electron interaction
In vacuum
ke2
Z
0
V (s) = V (|r r |) = ; V (q) = d3 s eiq.s V (s) (4)
|r r0 |
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 8 / 31
Electron-electron Interactions
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 8 / 31
Electron-electron Interactions
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 9 / 31
Electron-electron Interactions
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 9 / 31
Implementation of GW
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 10 / 31
Implementation of GW
H = H0 + Hint (7)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 11 / 31
Implementation of GW
H = H0 + Hint (7)
Dyson equation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 11 / 31
Implementation of GW
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 11 / 31
Implementation of GW
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)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 11 / 31
Implementation of GW
The GW self-energy
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 12 / 31
Implementation of GW
The GW self-energy
Tadpole diagram :
0 0
, ,
XX
, 0 (k, in )tadpole = n0 ,0 W, 0 (q = 0, ix = 0) (10)
0 0
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 12 / 31
Implementation of GW
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)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 12 / 31
Implementation of GW
In matrix notation
h i1
[W (q, ix )] = [V (q)]1 [(q, ix )] (12)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 13 / 31
Implementation of GW
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)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 13 / 31
Numerical Considerations
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 14 / 31
Numerical Considerations
Self-energy interpolation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 15 / 31
Numerical Considerations
Self-energy interpolation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 16 / 31
Numerical Considerations
Self-energy interpolation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 16 / 31
Numerical Considerations
Umklapp-processes
The k + q as an argument of function more correctly written of the form
k+q=k+q+G (15)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 17 / 31
Numerical Considerations
Umklapp-processes
The resulting k + q points outside the first BZ have to be remapped
into first BZ by adding vector G
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 18 / 31
Numerical Considerations
Umklapp-processes
G is separated into six different vectors G1 , G2 , G3 , G4 , G5 , and G6
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 20 / 31
Result
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 21 / 31
Result
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
V (q)eiqd V (q) V (q)eiqd V (q)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 21 / 31
Result
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
V (q)eiqd V (q) V (q)eiqd V (q)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 21 / 31
Result
Analytic continuation
The rules:
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 22 / 31
Result
Analytic continuation
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.
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 22 / 31
Result
Analytic continuation
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 22 / 31
Result
Analytic continuation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 23 / 31
Result
Analytic continuation
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 23 / 31
Result
Analytic continuation
Second way :
Apply the identity
1 1
=P = i( + 1 2 ) (21)
+ i0+ + 1 2 + 1 2
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 24 / 31
Result
Analytic continuation
Second way :
Apply the identity
1 1
=P = i( + 1 2 ) (21)
+ i0+ + 1 2 + 1 2
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 24 / 31
Result
Density of states
1 X
DOS() = ( (k)) (23)
N
k
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 25 / 31
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)
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 25 / 31
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 26 / 31
Result
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 26 / 31
GW Algorithm
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 27 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
GW Algorithm
Note: the resulting [G (k, + i0+ )] will further be used to compute the
density of states and the optical conductivity
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 28 / 31
Conclusion
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 29 / 31
Conclusion
Conclusion
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 30 / 31
Conclusion
Conclusion
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 30 / 31
Conclusion
Conclusion
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 30 / 31
Conclusion
Conclusion
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 30 / 31
qm
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
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 31 / 31
qm
~
x = p (29)
i
Ahmad Syahroni (Universitas Indonesia) Formulation of Tight-Binding GW Algorithm for Graphene May 30, 2014 31 / 31