Quasi-particle properties: Difference between revisions
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(Created page with "UNDER CONSTRUCTION (DV) In this tutorial you will learn how to: * calculate quasi-particle correction in HF approximation * calculate quasi-particle correction in GW approxi...") |
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* calculate quasi-particle correction in HF approximation | * calculate quasi-particle correction in HF approximation | ||
* calculate quasi-particle correction in GW approximation | * calculate quasi-particle correction in GW approximation | ||
* How to choose the input parameter for a meaningful converged calculation | |||
* How to plot a band structure including quasi-particle corrections | |||
== Prerequisites == | == Prerequisites == | ||
| Line 9: | Line 11: | ||
* <code>SAVE</code> folder for bulk hBN. | * <code>SAVE</code> folder for bulk hBN. | ||
* <code>yambo</code> executable | * <code>yambo</code> executable | ||
* <code>ypp</code> executable | |||
* Run [[Initialization]] | |||
== The HF approximation == | == The HF approximation (yambo -x) == | ||
As you have seen in the lectures or textbook the GW self-energy is separated into two components named exchange self-energy (Σx) and correlation self-energy (Σc): | |||
[[File:Sigma.png|none|200px|caption]] | |||
We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies). | |||
[[File:Sx.png|none|500px|caption]] | |||
It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies: | |||
[[File:Ehf.png|200px|caption]] | |||
and hence they will differ from a standard self-consistent HF calculation. | |||
Let's start by building up the input file for an HF calculation by typing: | |||
yambo -x -V all -F hf.in | |||
Latest revision as of 09:49, 23 March 2017
UNDER CONSTRUCTION (DV)
In this tutorial you will learn how to:
- calculate quasi-particle correction in HF approximation
- calculate quasi-particle correction in GW approximation
- How to choose the input parameter for a meaningful converged calculation
- How to plot a band structure including quasi-particle corrections
Prerequisites
- Complete the Generating the Yambo databases tutorial
SAVEfolder for bulk hBN.yamboexecutableyppexecutable- Run Initialization
The HF approximation (yambo -x)
As you have seen in the lectures or textbook the GW self-energy is separated into two components named exchange self-energy (Σx) and correlation self-energy (Σc):
We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies:
and hence they will differ from a standard self-consistent HF calculation. Let's start by building up the input file for an HF calculation by typing:
yambo -x -V all -F hf.in