Using TranSIESTA The integration contour Using tbtrans

Using TranSIESTA (II): Integration contour and

tbtrans
Frederico D. Novaes
December 15, 2009
Using TranSIESTA The integration contour Using tbtrans
Outline
Using TranSIESTA
The integration contour
Electron density from GF
Why go complex ?
The non-equilibrium situation
Using tbtrans
Using TranSIESTA The integration contour Using tbtrans
Outline
Using TranSIESTA
The integration contour
Electron density from GF
Why go complex ?
The non-equilibrium situation
Using tbtrans
Using TranSIESTA The integration contour Using tbtrans
It is simples to use: few (simple) key concepts
Simple to use (doesnt mean simple theory). Few concepts :
1. The scattering region setup
2. The electrode calculation (and possible
use of buer atoms)
3. The energy contour parameters
_

G
<
(E)dE
Using TranSIESTA The integration contour Using tbtrans
Outline
Using TranSIESTA
The integration contour
Electron density from GF
Why go complex ?
The non-equilibrium situation
Using tbtrans
Using TranSIESTA The integration contour Using tbtrans
The dual basis
A Dual Set may be dened,

= S
,

Easier to obtain expressions,

1 =

| =

H|
i
= E
i
|
i

H|

|
i
= E
i

|
i

H
,
c

i
= E
i

S
,
c

,i

|
i

i
|

,i
S
,
c

i
c

i
Using TranSIESTA The integration contour Using tbtrans
Calculus of Complex Variables
From complex analysis (residue theorem),
_
C
f (z)dz = 2

k
Res
z=z
k
f (z)
f (z) =

j=
c
j
(z)(z z
k
)
j
Res
z=z
k
f (z) = c
1
(z
k
)
A useful relation may then be computed,
_
b
a
f (E)
E
+
E
0
dE = P
_
_
b
a
f (E)
E E
0
dE
_
. .
f (E
0
)
lim
0
_
_
E
0

a
f (E)
E E
0
dE +
_
b
E
0
+
f (E)
E E
0
dE
_
Using TranSIESTA The integration contour Using tbtrans
Time Reversal Symmetry
Considering the time dependent Schroedinger equation, and the
reality of H,

t
= H

(t)
= H

H = E H

= E

Two possibilities,
1. and

are LI doubles the E degeneracy

2. and

are not LI =

(Real) E not degenerate

Using TranSIESTA The integration contour Using tbtrans
Density Matrix in SIESTA
In practice, in SIESTA, the Kohn-Sham orbitals
i
(r ) are expanded
in a set of (real) localized basis,

i
(r ) =

(r )
The electron density is then,
(r ) =

i
n
i
_

i
c

(r )

(r )
_
=

(r )

(r )
The solution consist in nding the Density Matrix (.DM le),

,
=

i
n
i
c

i
c

i
=

i
n
i
Re[c

i
c

]
. .
T.R.S.
Using TranSIESTA The integration contour Using tbtrans
Spectral Representation of G
r
(E)
The G
r
(E) may be written as,
G
r
,
(E) =

i
c

i
c

i
E
+
E
i
_
_
E
+
S H
_
G
(r)
(E)
_
,
=

_
E
+
S
,
H
,
_
_

i
c

i
c

i
E
+
E
i
_
=

_
E
+
S
,
E
i
S
,
_
_

i
c

i
c

i
E
+
E
i
_
=

i
S
,
c

i
c

i
=

Using TranSIESTA The integration contour Using tbtrans

The DM from GFs
If we integrate,
_

n
FD
(E)G
r
,
(E)dE = ???
_

n
FD
(E)
_

i
c

i
c

i
E
+
E
i
_
dE =

i
c

i
c

i
_

n
FD
(E)
E
+
E
i
dE
. .
P[ ]n
FD
(E
i
)
Im
_
_

n
FD
(E)G
r
,
(E)dE
_
=

i
c

i
c

i
n
i
=
1

Im
_
_

n
FD
(E)G
r
(E)dE
_
Using TranSIESTA The integration contour Using tbtrans
Equilibrium DM
Two ways of computing the Density Matrix,
1. From the Kohn-Sham orbitals,
=
X
i
n
i
c

i
c
i
2. From the Retarded Greens Function
=
1

Im
"
Z

n
FD
(E)G
r
(E)dE
#
With GFs a Self Consistent procedure can be used in the same way
as the standard Kohn-Sham orbitals
Using TranSIESTA The integration contour Using tbtrans
The TranSIESTA contour
TS.ComplexContour.Emin
TS.ComplexContour.NCircle
TS.ComplexContour.NLine
TS.ComplexContour.NPoles
Using TranSIESTA The integration contour Using tbtrans
Smooth in the complex plane
G
r
(E) is smoother in the complex plane.
Smaller number of points to get accurate results.
As an example, the spectral function (DOS),
Using TranSIESTA The integration contour Using tbtrans
Things we know ...
The G
r
(E) is smoother for E = E
r
+ E
c
= Z,
G
r
,
(Z) =

i
c

i
c

i
Z E
i
G
r
(Z) is analytic for Im[Z] > 0.
n
FD
(E) has poles at known places and known residues,
n
FD
(Z) =
_
e
ZE
f
k
B
T
. .
1
+1
_
1
Z
j
= E
f
+ k
B
T(2j + 1), j = 0, 1, 2, . . .
Using TranSIESTA The integration contour Using tbtrans
Contour Integration: Equilibrium
The integral may be obtained in a contour integration,
_
n
FD
(E)G
r
(E)dE =
_
C
n
FD
(Z)G
r
(Z)dZ 2k
B
T
N
p

j=1
G
r
(Z
j
)
Using TranSIESTA The integration contour Using tbtrans
Default values in TS
TS.ComplexContour.Emin = -3.0 Ry
TS.ComplexContour.NCircle = 24
TS.ComplexContour.NLine = 6
TS.ComplexContour.NPoles = 6
DANGER : Start the contour bellow the lowest eigenvalue of the
system !
For that a good practice is to always do rst a SIESTA
calculation and check the eigenvalues (.EIG le)
Using TranSIESTA The integration contour Using tbtrans
From NEGF
In the non-equilibrium case, the charge density is given by,

CC
=
1
2
_
_
G
r
CC
(E)
_
f
E
FD
(E)
E
(E) + f
D
FD
(E)
D
(E)
_
G
a
CC
(E)
_
dE
This integrand is however non analytic: presence of retarded and
advanced.
The integration could be done at the real axis, but ... too expensive.
The solution is make a transformation, and get,

CC
=
eq
CC
+
neq
CC

eq
CC
=
1

Im[
_
f
E
FD
(E)G
r
CC
(E)dE]

neq
CC
=
1
2
_
G
r
CC
(E)
D
(E)G
a
CC
(E)
_
f
D
FD
(E) f
E
FD
(E)
_
dE
Using TranSIESTA The integration contour Using tbtrans
Final remarks on contours
The integration on the bias range can be more demanding. This is
controled by the ag: TS.biasContour.NumPoints
If you look at the .CONTOUR le (with bias), youll see something
like this,
Using TranSIESTA The integration contour Using tbtrans
Outline
Using TranSIESTA
The integration contour
Electron density from GF
Why go complex ?
The non-equilibrium situation
Using tbtrans
Using TranSIESTA The integration contour Using tbtrans
What is tbtrans ?
The current I is obtained by the relation,
I =
e
h
_
_
f
E
FD
(E) f
D
FD
(E)
_
Tr [
E
(E)G
r
(E)
D
(E)G
a
(E)]
. .
T(E)
dE
These matrices depend only on the Hamiltonian of the Scattering
setup that was stored in a TranSIESTA calculation.
= Transport properties are obtained with a post prcessing code:
tbtrans
Using TranSIESTA The integration contour Using tbtrans
How to use it
I =
e
h
_
_
f
E
FD
(E) f
D
FD
(E)
_
Tr [
E
(E)G
r
(E)
D
(E)G
a
(E)]
. .
T(E)
dE
TranSIESTA stores the Hamiltonian (and Overlap) in les .TSHS
tbtrans will need the electrodes .TSHS le(s), and the scattering
region TSHS.
The energy interval is dened by TS.TBT.Emin, TS.TBT.Emax
To calculate the current be sure to dene the energy interval big
enough
The number of points (mesh) in this interval is dened by
TS.TBT.NPoints
For the mesh, also, be sure to have a suciently dense mesh
Using TranSIESTA The integration contour Using tbtrans
Remark on k-points sampling
Warning: Even if the real-space Hamiltonian is suciently converged
for a given k-point sampling, the transmission function might not be
for the same sampling.