The Bethe-Salpeter Equation: Francesco Sottile

The Bethe-Salpeter Equation
An Introduction
Francesco Sottile
ETSF and Ecole Polytechnique, Palaiseau - France
Lyon, 14 December 2007
The Bethe-Salpeter Equation Francesco Sottile
Generalities of Linear Response Approach The Bethe-Salpeter equation Results The EXC Code
Outline
1
Generalities of Linear Response Approach
2
The Bethe-Salpeter equation
Polarizability in MBPT
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
Linear Response Approach
System subject to an external perturbation
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
V
tot
=
1
V
ext
V
tot
= V
ext
+ V
ind
E =
1
D
Dielectric function
Abs
EELS
X-ray
R index
Denition of polarizability
1
= 1 + v
is the polarizability of the system
Polarizability
interacting system n = V
ext
non-interacting system n
ni
=
0
V
tot
Polarizability
ext
ni
=
0
V
tot
Single-particle polarizability
0
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)
(
i

j
) + i
hartree, hartree-fock, dft, etc.
G.D. Mahan Many Particle Physics (Plenum, New York, 1990)
Polarizability
ext
ni
=
0
V
tot
0
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)
(
i

j
) + i
i
unoccupied states
occupied states
j
First approximation: IP-RPA
0
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)
(
i

j
) + i
Abs = Im
0
_
=
ij
|j |D|i |
2
( (
j

i
))
0
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)
(
i

j
) + i
Abs = Im
0
_
=
ij
|j |D|i |
2
( (
j

i
))
How to go beyond
0
?
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
Many Body Perturbation Theory
Hedins equations
(1, 2) = i
_
d(34)G(1, 3)
(3, 2, 4)W(4, 1
+
)
G(1, 2) = G
0
(1, 2) +
_
d(34)G
0
(1, 3)(3, 4)G(4, 2)
(1, 2, 3) = (1, 2)(1, 3)+

_
d(4567)
(1, 2)
G(4, 5)
G(4, 6)G(7, 5)
(6, 7, 3)
P(1, 2) = i
_
d(34)G(1, 3)G(4, 1
+
)
(3, 4, 2)
W(1, 2) = v(1, 2) +
_
d(34)v(1, 3)
P(3, 4)W(4, 2)
Hedins pentagon
P
W
G
=
G
0
+
G
0

=
1
+
(
G
)
G
G
P = GG
W

=

v

+

v
P
W

=

G
W
~
~
~
~ ~
~
~
~
Polarizability

P is irreducible
P =
n
V
tot
; V
tot
= V
ext
+ V
H
=
G
1
V
tot
= 1 +

V
tot
Irreducible

P and Reducible
P =
n
V
tot
; =
n
V
ext
=

P +

Pv
Dierent quantities
P,
, G = time-ordered
0
, = retarded
Polarizability

P is irreducible
P =
n
V
tot
; V
tot
= V
ext
+ V
H
=
G
1
V
tot
= 1 +

V
tot
Irreducible

P and Reducible
P =
n
V
tot
; =
n
V
ext
=

P +

Pv
Dierent quantities
P,
, G = time-ordered
0
, = retarded
Polarizability

P is irreducible
P =
n
V
tot
; V
tot
= V
ext
+ V
H
=
G
1
V
tot
= 1 +

V
tot
Irreducible

P and Reducible
P =
n
V
tot
; =
n
V
ext
=

P +

Pv
Dierent quantities
P,
, G = time-ordered
0
, = retarded
Polarizability

P is irreducible
P =
n
V
tot
; V
tot
= V
ext
+ V
H
=
G
1
V
tot
= 1 +

V
tot
Irreducible

P and Reducible
P =
n
V
tot
; =
n
V
ext
=

P +

Pv
Dierent quantities
P,
, G = time-ordered
0
, = retarded
Spectra in MBPT
Spectra in IP picture
IP-RPA
Abs = Im
0
i
unoccupied states
occupied states
j
Spectra in MBPT
Spectra in GW approximation
GW-RPA
Abs = Im
0
GW
0
GW
= P = iGG
i
occupied states
j
unoccupied (GW corrected) states
Spectra in MBPT
GW pentagon
P
W
G
=
G
0
+
G
0

=
1
+
(
G
)
G
G
P = GG
W

=

v

+

v
P
W

=

G
W
P

=

G
G
~
~
~ ~
~ ~
~
~
~
Spectra in MBPT
Spectra in GW-RPA
0
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)
(
i

j
)
0
GW
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)

_
(
i
+
GW
i
)
_
j
+
GW
j
__
Spectra in MBPT
Spectra in GW-RPA
0
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)
(
i

j
)
0
GW
=
ij
i
(r)
j
(r)
i
(r
)
j
(r
)

_
(
i
+
GW
i
)
_
j
+
GW
j
__
Spectra in MBPT
Spectra in GW-RPA
Spectra in MBPT
GG Polarizability
P(1, 2) = i G(1, 2)G(2, 1

+
)
Spectra in MBPT
GG Polarizability
P(1, 2) = i
_
d(34)G(1, 3)G(4, 1
+
)
(3, 4, 2)
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
Bethe-Salpeter Equation
(1, 2, 3) = (1, 2)(1, 3)+

+
_
d(4567)
(1, 2)
G(4, 5)
G(4, 6)G(7, 5)
(6, 7, 3)
Towards the Bethe-Salpeter
= 1 +

G
GG
GG
= GG + GG

G
GG
L = L
0
+ L
0
L(1234) = L
0
(1234) + L
0
(1256)
(56)
G(78)
L(7834)
= 1 +

G
GG
GG
= GG + GG

G
GG
L = L
0
+ L
0
L(1234) = L
0
(1234) + L
0
(1256)
(56)
G(78)
L(7834)
= 1 +

G
GG
GG
= GG + GG

G
GG
L = L
0
+ L
0
L(1234) = L
0
(1234) + L
0
(1256)
(56)
G(78)
L(7834)
= 1 +

G
GG
GG
= GG + GG

G
GG
L = L
0
+ L
0
L(1234) = L
0
(1234) + L
0
(1256)
(56)
G(78)
L(7834)
Towards the Bethe-Salpeter Equation
From electron and hole propagation ... ..
L
0
(1234) = G(13)G(42) ...
Towards the Bethe-Salpeter Equation
From electron and hole propagation to the electron-hole interaction
L(1234) = L
0
(1234) + L
0
(1256)
(56)
G(78)
L(7834)
Irreducible form of the Bethe-Salpeter equation
L(1234) = L
0
(1234) + L
0
(1256)
(56)
G(78)
L(7834)
Reducible quantity
L =

L +

LvL
L(1234)=L
0
(1234) + L
0
(1256)
_
v(57)(56)(78)+
(56)
G(78)
_
L(7834)
Comparison with Linear Response quantities
(12) =
n(1)
V
ext
(2)
(12) =
n(1)
V
ext
(2)
L(1234) =
(12) =
n(1)
V
ext
(2)
L(1234) =
G(12)

V
ext
(34)
(12) =
n(1)
V
ext
(2)
L(1133) =
G(11)

V
ext
(33)
(12) =
n(1)
V
ext
(2)
L(1133) =
n(1)
V
ext
(3)
We have the (4-point)
Bethe-Salpeter equation.
And now ?
First point: Choosing
L(1234)=L
0
(1234) + L
0
(1256)
_
v(57)(56)(78)+
(56)
G(78)
_
L(7834)
BSE
L(1234)=L
0
(1234) + L
0
(1256)
_
v(57)(56)(78)+
(56)
G(78)
_
L(7834)
Coulomb term
x
(1, 2) = iG(12)v(21)
Time-Dependent Hartree-Fock
BSE
L(1234)=L
0
(1234) + L
0
(1256)
_
v(57)(56)(78)+
(56)
G(78)
_
L(7834)
Screened Coulomb term
GW
(1, 2) = iG(12)W(21)
Standard Bethe-Salpeter equation
(Time-Dependent Screened Hartree-Fock)
BSE
Choice of = GW
Everything should be coherently chosen
ground state calculation
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
(r, r
, ) =
_
d
G
0
KS
(r, r
)W(r, r
, +
)
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
(r, r
, ) =
_
d
G
0
KS
(r, r
)W(r, r
, +
)
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
(r, r
, ) =
_
d
G
0
KS
(r, r
)W(r, r
, +
)
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
(r, r
, ) =
_
d
G
0
KS
(r, r
)W(r, r
, +
)
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
Choice of = GW
i
,
i
G
0
KS
;
1
RPA
(r, r
, ) ; W(r, r
, ) =
1
RPA
v
(r, r
, ) =
_
d
G
GW
(r, r
)W(r, r
, +
)
E
i
=
i
+
GW
i
;
i

i
G
GW
(r, r
, )
L = L
0
+ L
0
_
v +

G
_
L
Approx.
W
G
= 0
L = GG + GG
_
v
[GW]
G
_
L
Approx.
W
G
= 0
L = GG + GG [v W] L
Approx.
W
G
= 0
L = L
0
+ L
0
[v W] L
Intrinsic 4-point equation
Correct!
It describes the (coupled) progation of
two particles, the electron and the hole !
Exercise
Show that, if W = 0, the equation
for L(1133) is a two-point
equation!
L(1234) = L
0
(1234)+
+ L
0
(1256) [v(57)(56)(78) W(56)(57)(68)] L(7834)
Correct!
Exercise
equation!
L(1234) = L
0
(1234)+
+ L
0
(1256) [v(57)(56)(78) W(56)(57)(68)] L(7834)
Correct!
Exercise
equation!
L(1234) = L
0
(1234)+
+ L
0
(1256) [v(57)(56)(78) W(56)(57)(68)] L(7834)
Correct!
Exercise
equation!
Bethe-Salpeter equation (4-points - space and time)
L(1234) = L
0
(1234)+
+ L
0
(1256) [v(57)(56)(78) W(56)(57)(68)] L(7834)
W(12) = W(r
1
, r
2
)(t
1
t
2
)
L(1234) =L(r
1
, r
2
, r
3
, r
4
; t t
) =L(1234, )
L(1234) = L
0
(1234)+
+ L
0
(1256) [v(57)(56)(78) W(56)(57)(68)] L(7834)
W(12) = W(r
1
, r
2
)(t
1
t
2
)
L(1234) =L(r
1
, r
2
, r
3
, r
4
; t t
) =L(1234, )
L(1234) = L
0
(1234)+
+ L
0
(1256) [v(57)(56)(78) W(56)(57)(68)] L(7834)
W(12) = W(r
1
, r
2
)(t
1
t
2
)
L(1234) =L(r
1
, r
2
, r
3
, r
4
; t t
) =L(1234, )
Macroscopic Quantity from the contracted L
1
L(1234, ) =L(r, r, r
, r
, )
2
M
() = 1 lim
q0
v(q)
_
drdr
e
i q(rr
)
L(r, r, r
, r
, )
M
() = 1 lim
q0
v(q)L(G = 0, G = 0, )
1
L(1234, ) =L(r, r, r
, r
, )
2
M
() = 1 lim
q0
v(q)
_
drdr
e
i q(rr
)
L(r, r, r
, r
, )
M
() = 1 lim
q0
v(q)L(G = 0, G = 0, )
1
L(1234, ) =L(r, r, r
, r
, )
2
M
() = 1 lim
q0
v(q)
_
drdr
e
i q(rr
)
L(r, r, r
, r
, )
M
() = 1 lim
q0
v(q)L(G = 0, G = 0, )
BSE (4 space points - 1 frequency)
L(1234, ) = L
0
(1234, )+
+ L
0
(1256, ) [v(57)(56)(78) W(56)(57)(68)] L(7834, )
How to solve it ?
Really invert 4-point function for every frequency?
BSE (4 space points - 1 frequency)
L(1234, ) = L
0
(1234, )+
+ L
0
(1256, ) [v(57)(56)(78) W(56)(57)(68)] L(7834, )
How to solve it ?
Really invert 4-point function for every frequency?
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
L(1234, ) = L
0
(1234, )+
+ L
0
(1256, ) [v(57)(56)(78) W(56)(57)(68)] L(7834, )
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
We work in transition space...
L(1234, ) L
(n
3
n
4
)
(n
1
n
2
)
() =
=
_
d(1234)L(1234, )
n
1
(1)
n
2
(2)
n
3
(3)
n
4
(4) =L
Clever choice of the basis
n
L(1234, ) = L
0
(1234, ) + L
0
(1256, )K(5678)L(7834, )
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L(1234, ) L
(n
3
n
4
)
(n
1
n
2
)
() =
=
_
d(1234)L(1234, )
n
1
(1)
n
2
(2)
n
3
(3)
n
4
(4) =L
n
L(1234, ) = L
0
(1234, ) + L
0
(1256, )K(5678)L(7834, )
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L(1234, ) L
(n
3
n
4
)
(n
1
n
2
)
() =
=
_
d(1234)L(1234, )
n
1
(1)
n
2
(2)
n
3
(3)
n
4
(4) =L
n
L(1234, ) = L
0
(1234, ) + L
0
(1256, )K(5678)L(7834, )
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L(1234, ) L
(n
3
n
4
)
(n
1
n
2
)
() =
=
_
d(1234)L(1234, )
n
1
(1)
n
2
(2)
n
3
(3)
n
4
(4) =L
n
L(1234, ) = L
0
(1234, ) + L
0
(1256, )K(5678)L(7834, )
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L(1234, ) L
(n
3
n
4
)
(n
1
n
2
)
() =
=
_
d(1234)L(1234, )
n
1
(1)
n
2
(2)
n
3
(3)
n
4
(4) =L
n
Bethe-Salpeter Equation in transition space
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
... some trivial mathematical arzigogoli ...
L
(n
3
n
4
)
(n
1
n
2
)
() =
_
(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ K
(n
3
n
4
)
(n
1
n
2
)
_
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L
(n
3
n
4
)
(n
1
n
2
)
() =
_
(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ K
(n
3
n
4
)
(n
1
n
2
)
_
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L
(n
3
n
4
)
(n
1
n
2
)
() =
_
(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ K
(n
3
n
4
)
(n
1
n
2
)
_
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() = L
0 (n
3
n
4
)
(n
1
n
2
)
() + L
0 (n
5
n
6
)
(n
1
n
2
)
()K
(n
7
n
8
)
(n
5
n
6
)
L
(n
3
n
4
)
(n
7
n
8
)
()
L
(n
3
n
4
)
(n
1
n
2
)
() =
_
(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ K
(n
3
n
4
)
(n
1
n
2
)
_
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
The Excitonic Hamiltonian
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() =
1
H
exc
H
exc
= (E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W
Resonant vs Coupling
n
1
, n
2
, n
3
, n
4
= v, c (k)
H
reso
= (E
c
E
v
)
vv

cc
+ v W
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() =
1
H
exc
H
exc
= (E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W
n
1
, n
2
, n
3
, n
4
= v, c (k)
H
reso
= (E
c
E
v
)
vv

cc
+ v W
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() =
1
H
exc
H
exc
= (E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W
n
1
, n
2
, n
3
, n
4
= v, c (k)
H
reso
= (E
c
E
v
)
vv

cc
+ v W
L
(n
3
n
4
)
(n
1
n
2
)
() =L(r, r
, ) =
(n
1
n
2
)
(n
3
n
4
)
L
(n
3
n
4
)
(n
1
n
2
)
()
n
1
(r)
n
2
(r)
n
3
(r
n
4
(r
)
L
(n
3
n
4
)
(n
1
n
2
)
()=L(G, G, )=
(n
1
n
2
)
(n
3
n
4
)
L
(n
3
n
4
)
(n
1
n
2
)
()
_
n
1
(r)e
i (q+G)r
n
2
(r)
n
3
(r
)e
i (q+G
)r
n
4
(r
)
L
(n
3
n
4
)
(n
1
n
2
)
() =L(r, r
, ) =
(n
1
n
2
)
(n
3
n
4
)
L
(n
3
n
4
)
(n
1
n
2
)
()
n
1
(r)
n
2
(r)
n
3
(r
n
4
(r
)
L
(n
3
n
4
)
(n
1
n
2
)
()=L(G, G, )=
(n
1
n
2
)
(n
3
n
4
)
L
(n
3
n
4
)
(n
1
n
2
)
()
_
n
1
(r)e
i (q+G)r
n
2
(r)
n
3
(r
)e
i (q+G
)r
n
4
(r
)
L
(n
3
n
4
)
(n
1
n
2
)
() =L(r, r
, ) =
(n
1
n
2
)
(n
3
n
4
)
L
(n
3
n
4
)
(n
1
n
2
)
()
n
1
(r)
n
2
(r)
n
3
(r
n
4
(r
)
L
(n
3
n
4
)
(n
1
n
2
)
()=L(G, G, )=
(n
1
n
2
)
(n
3
n
4
)
L
(n
3
n
4
)
(n
1
n
2
)
()
_
n
1
(r)e
i (q+G)r
n
2
(r)
n
3
(r
)e
i (q+G
)r
n
4
(r
)
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [H
exc
]
1
H
exc
= [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
Diagonalization
Iterative inversion
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [H
exc
]
1
H
exc
= [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
Diagonalization
Iterative inversion
L
(n
3
n
4
)
(n
1
n
2
)
() = [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
1
L
(n
3
n
4
)
(n
1
n
2
)
() = [H
exc
]
1
H
exc
= [(E
n
2
E
n
1
)
n
1
n
3
n
2
n
4
+ v W ]
Diagonalization
Iterative inversion
Diagonalization case (only resonant approx)
L
v
vc
= [(E
c
E
v
)
vv

cc
+ v W ]
1
1
H I
=
|A
>< A
|
E
Spectrum within BSE

L(r, r
, ) =
vc
A
(vc)

v
(r)
c
(r)
v
(r
)
c
(r
)A
(vc)
E
exc
+ i
L
v
vc
= [(E
c
E
v
)
vv

cc
+ v W ]
1
1
H I
=
|A
>< A
|
E
Spectrum within BSE

L(r, r
, ) =
vc
A
(vc)

v
(r)
c
(r)
v
(r
)
c
(r
)A
(vc)
E
exc
+ i
L
v
vc
= [(E
c
E
v
)
vv

cc
+ v W ]
1
1
H I
=
|A
>< A
|
E
Spectrum within BSE

L(r, r
, ) =
vc
A
(vc)

v
(r)
c
(r)
v
(r
)
c
(r
)A
(vc)
E
exc
+ i
Spectrum in BSE (only resonant)
L(r, r
, ) =
vc
A
(vc)

v
(r)
c
(r)
v
(r
)
c
(r
)A
(vc)
E
exc
+ i
0
(r, r
, ) =
vc
v
(r)
c
(r)
v
(r
)
c
(r
)
(
c

v
) + i
L(r, r
, ) =
vc
A
(vc)

v
(r)
c
(r)
v
(r
)
c
(r
)A
(vc)
E
exc
+ i
0
(r, r
, ) =
vc
v
(r)
c
(r)
v
(r
)
c
(r
)
(
c

v
) + i
Abs
BSE
()=ImL()=
vc
A
(vc)
c|D|v
2
( E
exc
)
Abs
IP-RPA
()=Im
0
()
_
=
vc
|c|D|v|
2
( (
c
v
))
BSE - creating and diagonalizing a (big) matrix
H
exc
(vc)(v
)
L
(v
)
(vc)
() =
A
(vc)
A
(v
E
exc
+ i
H
exc
(vc)(v
)
= (E
c
E
v
)
vv
cc
+ v
v
vc
W
v
vc
L
(v
)
(vc)
() =
A
(vc)
A
(v
E
exc
+ i
H
exc
(vc)(v
)
A
(v
= E
exc
A
(vc)
L
(v
)
(vc)
() =
A
(vc)
A
(v
E
exc
+ i
H
exc
(vc)(v
)
A
(v
= E
exc
A
(vc)
L
(v
)
(vc)
() =
A
(vc)
A
(v
E
exc
+ i
Standard Approximations for BSE
Ground-state
pseudopotential
V
xc
local density approximation
Quasi-particle Many-Body Theory
GW approximation for
W rpa, plasmon-pole model
GW
=
KS
Bethe-Salpeter equation
W
G
= 0
W rpa, static
only resonant term
The Bethe-Salpeter Soup
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
Bethe-Salpeter equation results: Semiconductors
Albrecht et al., PRL 80, 4510 (1998)
Bethe-Salpeter equation results: Insulators
Sottile, Marsili, et al., PRB (2007).
Bethe-Salpeter equation results: Molecule (Na
4
)
Onida et al., PRL 75, 818 (1995)
Bethe-Salpeter equation results: Silicon Nanowires
Bruno et al., PRL 98, 036807 (2007)
Bethe-Salpeter equation results: Hexagonal Ice
Hahn et al., PRL 94, 37404 (2005)
Bethe-Salpeter equation results: Cu
2
O
Bruneval et al., PRL 97, 267601 (2006)
Bethe-Salpeter equation results: EELS of Silicon
Olevano and Reining, PRL 86, 5962 (2001)
Bethe-Salpeter equation results: Surface
Rohlng et al., PRL 85, 005440 (2000)
Bethe-Salpeter equation results: Surface
Rohlng et al., PRL 85, 005440 (2000)
Bethe-Salpeter equation results: liquid Water
Garbuio et al., PRL 97, 137402 (2006)
The EXC code - Sottile, Reining, Olevano, Onida, Albrecht

http://www.bethe-salpeter.org
Bethe-Salpeter equation: State-of-the-art
DFT - ground state
GW - quasiparticle energies
BSE - optical and dielectric properties
several spectroscopies
variety of systems
Cumbersome Calculations
DFT - ground state
GW - quasiparticle energies
BSE - optical and dielectric properties
several spectroscopies
variety of systems
Cumbersome Calculations
Some references
Hanke and Sham, PRB 21, 4656 (1980)
Onida, Reining, Rubio, RMP 74, 601 (2002)
Strinati, Riv Nuovo Cimento 11, 1 (1988)
Outline
1
2
Denition of BSE
BSE in practice
3
Results
4
The EXC Code
What do we calculate ?
Dielectric function (only resonant case)
M
() = 1 lim
q0
v
0
(q)
(vc)
c|e
i qr
|v
_
A
(vc)
2
E
exc
i
_
_
diagonalize excitonic Hamiltonian
H
2p,exc
(vc)(v
)
A
(v
= E
exc
A
(vc)
H = (vc)
(vc)
2
6
6
6
6
4
. . . . . .
.
.
.
. . .
.
.
.
. . .
3
7
7
7
7
5
Hamiltonian:
H
2p
(vc)(v
)
=(E
c
E
v
)
vv

cc
+ [v W]
(v
)
(vc)
E
i
= quasiparticle energies (GW)
W =
1
v screened Coulomb interaction
M
() = 1 lim
q0
v
0
(q)
(vc)
c|e
i qr
|v
_
A
(vc)
2
E
exc
i
_
_
H
2p,exc
(vc)(v
)
A
(v
= E
exc
A
(vc)
H = (vc)
(vc)
2
6
6
6
6
4
. . . . . .
.
.
.
. . .
.
.
.
. . .
3
7
7
7
7
5
Hamiltonian:
H
2p
(vc)(v
)
=(E
c
E
v
)
vv

cc
+ [v W]
(v
)
(vc)
E
i
W =
1
M
() = 1 lim
q0
v
0
(q)
(vc)
c|e
i qr
|v
_
A
(vc)
2
E
exc
i
_
_
H
2p,exc
(vc)(v
)
A
(v
= E
exc
A
(vc)
H = (vc)
(vc)
2
6
6
6
6
4
. . . . . .
.
.
.
. . .
.
.
.
. . .
3
7
7
7
7
5
Hamiltonian:
H
2p
(vc)(v
)
=(E
c
E
v
)
vv

cc
+ [v W]
(v
)
(vc)
E
i
W =
1
What do we need ?
structure, screening, quasiparticle les + input le
|v gs (LDA) wfs kss file
E
v
Quasi-Particle energies gw file
1
for the screened interaction scr file
The excitonic Hamiltonian
H
2p
(vc)(v
)
=
_
E
c
E
v
_
vv

cc
+ [v W]
(vc)(v
)
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
RPA-NLF
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
+ v
(vc)(v
)
RPA
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
GW
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
+ W
(vc)(v
)
BSE
H
2p
(vc)(v
)
=
_
(
c
+
GW
c
) (
v
+
GW
v
)
_
vv

cc
+ [v W]
(vc)(v
)
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
RPA-NLF
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
+ v
(vc)(v
)
RPA
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
GW
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
+ W
(vc)(v
)
BSE
H
2p
(vc)(v
)
=
_
(
c
+
GW
c
) (
v
+
GW
v
)
_
vv

cc
+ [v W]
(vc)(v
)
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
RPA-NLF
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
+ v
(vc)(v
)
RPA
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
GW
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
+ W
(vc)(v
)
BSE
H
2p
(vc)(v
)
= ((
c
+
GW
c
) (
v
+
GW
v
))
vv

cc
+ [v W]
(vc)(v
)
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
RPA-NLF
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
+ v
(vc)(v
)
RPA
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
GW
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
+ W
(vc)(v
)
BSE
H
2p
(vc)(v
)
= ((
c
+
GW
c
) (
v
+
GW
v
))
vv

cc
+ [v W]
(vc)(v
)
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
RPA-NLF
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
+ v
(vc)(v
)
RPA
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
GW
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
+ W
(vc)(v
)
BSE
H
2p
(vc)(v
)
=
_
E
c
E
v
_
vv

cc
+ [v + W]
(vc)(v
)
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
RPA-NLF
H
2p
(vc)(v
)
= (
c

v
)
vv

cc
+ v
(vc)(v
)
RPA
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
GW
H
2p
(vc)(v
)
= (E
c
E
v
)
vv

cc
+ v
(vc)(v
)
+ W
(vc)(v
)
BSE
__ ____ ___ __
\ ___) \ \ / / / __)
| (__ \ \/ / | /
| __) > < | |
| (___ / /\ \ | \__
/ )_/ /__\ \__\ )_
http://www.bethe-salpeter.org
program EXC version 2.3.4
built: 06 Dec 2007
calculate dielectric properties
Bethe-Salpeter equation code in frequency domain
reciprocal space on a transitions basis
Copyright (C) 1992-2007, Lucia Reining, Valerio Olevano,
Francesco Sottile, Stefan Albrecht, Giovanni Onida.
This program is free software; you can redistribute it
and/or modify it under the terms of the GNU General
Public License.
This program is distributed in the hope that it will be
useful, but WITHOUT ANY WARRANTY;
The input le
rpa, gw, exc (default) . . . . . . . . . . . . . . . . . . . . . . . type of calculation
nlf, lf (default) . . . . . . . . . . . . . . . . . . . . . . . . . . with or w/o local elds
wdiag (default), wfull . . . . . . . . . . . . . . . . . . . . . . . . . . W
GG

GG
or W
GG
resonant (default), coupling . . . . . . . . coupling reso-antireso or not

soenergy <value> (default=0.0) . . . . . . scissor operator energy [eV]
matsh <value> (default=all) . . . . . . . . number of G-shell for the
GG
wfnsh <value> (default=all) . . . . . plane waves shells for the

nk
(G)
nbands <value> (default=all) last band included in the calculation
lomo <value> (default=1) . . . . . rst band included in the calculation
omegai <value> (default=0.0) . . . . . . . . . frequency initial point [eV]
omegae <value> (default=10.0) . . . . . . . . . . frequency end point [eV]
domega <value> (default=0.01) . . . . . . . . . . . . . . . frequency step [eV]
broad <value> (default=domega) . . . . . . . lorentzian broadening [eV]
haydock . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . iterative diagonalization scheme
niter <value> (default=100) . . . . . . . . . iterations for haydock scheme
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)
The input le
GG

GG
or W
GG

GG

nk
(G)

The Bethe-Salpeter Equation: Francesco Sottile

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Copyright:

Verfügbare Formate

The Bethe-Salpeter Equation: Francesco Sottile

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Copyright:

Verfügbare Formate

The Bethe-Salpeter Equation

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

P(1, 2) = i G(1, 2)G(2, 1

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

Spectrum within BSE

Spectrum within BSE

Spectrum within BSE

The EXC code - Sottile, Reining, Olevano, Onida, Albrecht

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

resonant (default), coupling . . . . . . . . coupling reso-antireso or not

wfnsh <value> (default=all) . . . . . plane waves shells for the

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