Quasi-particle properties: Difference between revisions
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== The HF approximation (yambo -x) == | == 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). | 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. It is important to note that this way we are adding the HF contribution to previously calculated DFT energies and hence they will differ from a standard self-consistent HF calculation. | [[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