Quasi-particle properties: Difference between revisions
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It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies (E=Eo+Σx-Vxc) and hence they will differ from a standard self-consistent HF calculation. | It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies (E=Eo+Σx-Vxc) 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: | Let's start by building up the input file for an HF calculation: | ||
yambo -x -V all -F hf.in | <code>yambo -x -V all -F hf.in<code> | ||
Revision as of 18:07, 22 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 (E=Eo+Σx-Vxc) 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:
yambo -x -V all -F hf.in