an equation of motion approach to the gw ... - yambo code1. many-body perturbation theory...
TRANSCRIPT
![Page 1: An Equation of Motion approach to the GW ... - YAMBO code1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019) 2](https://reader035.vdocuments.us/reader035/viewer/2022062919/5f01b83c7e708231d400b62a/html5/thumbnails/1.jpg)
the team
An Equation of Motion approachto the GW approximation
r, t r, tr', t'
r, tr', t'
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?What is the key strategy
of Density-Functional-Theory toattack the many-body problem?
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?What is the key strategy
of Density-Functional-Theory toattack the many-body problem?
Reduce the degrees of freedom (Access only part of the information: ground state properties)
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Ek
e-
Ei
Ef
hv
Evac
Efhv
e-Ei
Ek
EF
hv
Ei
Ef
EF
Target charged excitations in electronic system: Reduce to a 2-point 1 particle 'correlation function'
Target neutral excitations in electronic system: Reduce to a 4-point 2 particles 'correlation function'
Derive equation of motion for the correlation functions (under certain assumptions) Look briefly at practical implementations Discuss the assumptions...
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Ek
e-
Ei
Ef
hv
Evac
Efhv
e-Ei
Ek
EF
Target charged excitations in electronic system: Reduce to a 2-point 1 particle 'correlation function'
![Page 6: An Equation of Motion approach to the GW ... - YAMBO code1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019) 2](https://reader035.vdocuments.us/reader035/viewer/2022062919/5f01b83c7e708231d400b62a/html5/thumbnails/6.jpg)
Let's "watch" the propagationof an added electron:
r, t r, tr', t'
r, tr', t'
with:
field operators of annihilation/creation electron at r
evolution operator from t to t'> t
N-electron ground state
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Probability amplitude for propagation of additional electron from (r,t) to (r',t')
in a many electron system:
=overlap final/initial states:
=definition of Green's function:
r, tr', t'
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Probability amplitude for propagation of additional hole from (r,t) to (r',t')
in a many electron system:
=overlap final/initial states:
=definition of Green's function:
r, tr', t'
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We can so define the time-ordered Green's function
time ordering operator: re-arranges a series of field operatorsin order of ascending time. Each permutation = x(-1)
r, tr', t'
r, tr', t'= - i + i
t' > t t' < t
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Which information iscontained in the Green's function?
It reduces to the ground state density: all ground state observables (by Hohenberg-Kohn theorem)
infinitesimal positive number
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Which information iscontained in the Green's function?
Lehmann representation:
obtained from GF definition by inserting:
sum over all states ofN+1 (N -1) system
and Fourier transforming (time)
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Which information iscontained in the Green's function?
Lehmann representation:
where
with
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Which information iscontained in the Green's function?
Poles of Green's function giveenergies of added/removed electron
(charged excitations)
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G = G0 + G0 S G
How can we obtain theGreen's function of a given
many electron system?
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G = G0 + G0 S GFrom the equation of motion (EOM)for the annihilation field operator:
with Hamiltonian (in term of field operators)
one particle operator = Kinetic + externaL
two-particle operator (Coulomb)
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G = G0 + G0 S GWe obtain an EOMfor the Green's function
which however depends on 2-particles Green's function
Using time-ordered Green's function definition:
infinite hierarchy of n-particles Green's function...
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G = G0 + G0 S GLet's introduce the mass operator
We need to find an operative expression Feynman
SchwingerMany-Body perturbation theory
Schwinger functional derivative
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G = G0 + G0 S GFollowing the Schwinger functional derivative method
Change of Green's function to addition of 'fake' external potential
allows to define:
and rewrite:
= Hartree Potenital + self-energy
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G = G0 + G0 S GTaking the Fourier transform(time to frequency space)
defining
interacting = non-interacting + self-energy corrections
& assuming steady state (dependence on t-t' only)
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G = G0 + G0 S G
Carrying on with Schwinger functional derivative method
eventually obtain Hedin equations
set of coupled integro-differential equation for:
SElf-energy
Green's function
vertex (3 points)polarization:
change of the density to a change of total potential
screened potential
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G = G0 + G0 S G
Carrying on with Schwinger functional derivative method
eventually obtain Hedin equations
can be iterated analytically:
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What is the physics we need to "put into" the self-energy?
+ =
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Let's look at the potential due to an additional electron
+ =
Let's neglect interaction between additional electron and electron system:
This gives the Fock self-energy:
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A test charge in an electronsystem induces a perturbation
in the eletron density + =
= density response X potential change in r' due to charge in +
+
++
+
++
+ +
where
electron gas + positive background
Induced charge in r'' due to charge in r =
density response = change in density at r due to change in potential
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+ =
Screened potential in r' due to test charge in r
= bare Coulomb + potential due to induced charge = inverse dielectric function X bare
In turn the induced charge changes (screens) the Coulomb potential
with
+
+
++
+
++
+ +
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Let's look at the potential due to an additional electron
+ =
when we consider the interaction between additional electron and electron system:
This gives the GW self-energy:
+
+
++
+
++
+ +
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What effect on the calculatedband gap do you expect
when adding the screening? ?
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What effect on the calculatedband gap do you expect
when adding the screening? ?
Hartreeclassical mean field potential
Fock exchangePauli correlation
screening(less repulsion)
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GW approximation for the self-energy can be obtained
rigorously from Hedin's equations + =
iteration 0:
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GW approximation for the self-energy can be obtained
rigorously from Hedin's equations + =
iteration 1:
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How can we implement afeasible computational scheme?
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How can we implement afeasible computational scheme?
Recipe from Hedin's equations:
ExTract Excitations from poles
G0W0 approximation
Screened potential
Polarization in theRandom Phase Approximation
(RPA)
ndependent particle(Hartree)
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How can we implement afeasible computational scheme?
Recipe from Hedin's equations... problems!
G0W0 approximation
Screened potential
Polarization in theRandom Phase Approximation
(RPA)
ndependent particle(Hartree)
How to solve this???
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How can we implement afeasible computational scheme?
Modified recipe:
G0W0 approximation
Screened potential
Polarization in theRandom Phase Approximation
(RPA)
ndependent particle(Kohn-Sham)
Excitations from first order Perturbation theory
Rationale:
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In more detail one starts from a DFT calculation to
obtain the Kohn-Sham eigensolutions
solution of EOM:
and calculate the non-interacting Green's function:
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Then evaluates the inverse dielectric function
and screened potential
Polarisation:
Dielectric matrix:
Inverse: in a given basis (algebraic problem!)
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Then the self-energy matrixelements
Exchange part (Fock), quite straightforward:
Correlation part (screening), requires integration over frequencies - expensive...
non trivial - numerical tricks/approximationsneeded to efficiently treat/reduce to analyticalintegral over frequencies
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Finally calculates perturbativelythe excitation energies
Perturbation to KS solution
At first order:
nonlinear!
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Finally calculates perturbativelythe excitation energies
Linearising(Newton):
renormalization factor
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How does this approach work?
Th
eore
tical B
an
d G
ap
(eV
)
Experimental Band Gap (eV)
10
0
5
10
15
0 5 15
GW
LDA
Hedin, J. Phys. Cond Matt 11, R489 (1999)
It corrects theunderestimation of the LDA and takes calculated band-gapsclose to the experimental values
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Can you trace backall approximations we made
in obtaining the working equations? ?
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Can you trace backall approximations we made
in obtaining the working equations? ?
stopping at first iteration(no vertex, RPA for polarization)
solving Dyson within first-order PT
... more in numerical solutions
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G0W0 is not enough......an example
courtesy of Pablo Aguado-Puente
lead telluride
![Page 44: An Equation of Motion approach to the GW ... - YAMBO code1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019) 2](https://reader035.vdocuments.us/reader035/viewer/2022062919/5f01b83c7e708231d400b62a/html5/thumbnails/44.jpg)
G0W0 is not enough......an example
courtesy of Pablo Aguado-Puente
lead telluride
![Page 45: An Equation of Motion approach to the GW ... - YAMBO code1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019) 2](https://reader035.vdocuments.us/reader035/viewer/2022062919/5f01b83c7e708231d400b62a/html5/thumbnails/45.jpg)
G0W0 is not enough......an example
courtesy of Pablo Aguado-Puente
projection of the bands on atomic-like wave functions:
Te:5p Pb:6pL L
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G0W0 is not enough......an example
courtesy of Pablo Aguado-Puente
![Page 47: An Equation of Motion approach to the GW ... - YAMBO code1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019) 2](https://reader035.vdocuments.us/reader035/viewer/2022062919/5f01b83c7e708231d400b62a/html5/thumbnails/47.jpg)
G0W0 is not enough......an example
courtesy of Pablo Aguado-Puente
![Page 48: An Equation of Motion approach to the GW ... - YAMBO code1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019) 2](https://reader035.vdocuments.us/reader035/viewer/2022062919/5f01b83c7e708231d400b62a/html5/thumbnails/48.jpg)
G0W0 is not enough......an example
courtesy of Pablo Aguado-Puente
For the closest k to the L point: in black
The previous quantity weighted by the energdifference between states is plotted in red.
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Bibliography: Interacting electrons: Theory and computational approachesRM Martin, L. Reining and DM Ceperley - Cambridge University Press (2016) Application of the Green’s functions method to the study of the optical properties of semiconductors, G. StrinatiRIVISTA DEL NUOVO CIMENTO VOL. 11, N. 12 1988 Electronic Excitations: Density-Functional vs Many-body Green's , G. Onida, L. Reining, A. RubioRev. Modern Phys. 74, 601 (2002)
Credits:
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the team
1. Many-body perturbation theory calculations using the yambo code Journal of Physics: Condensed Matter 31, 325902 (2019)2. Yambo: an ab initio tool for excited state calculations Comp. Phys. Comm. 144, 180 (2009)