Quasi-particles of a 2D system: Difference between revisions
(Created page with "In this tutorial you will compute the quasiparticle corrections to the band structure of a free-standing single layer of MoS2. Aim of the tutorial is to learn how to efficiently run a GW simulation in a 2D material based on: -Acceleration techniques of GW in 2D systems -Parallelization techniques In the end, you will obtain a quasiparticle band structure based on the simulations, the first step towards the reproduction of an ARPES spectrum. Beware: we won’t use fully...") |
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==Step 1: Initialization== | ==Step 1: Initialization== | ||
The first step would be as usual to perform non-self-consistent DFT calculation of MoS$_2$ (using for example Quantum ESPRESSO). Here, you can download the QE files from [https://media.yambo-code.eu/educational/tutorials/files/MoS2_HPC_tutorial.tar.gz]. Once completed the extraction, move inside '00_QE-DFT' and then convert QE data into a convenient format for Yambo. Just as a reminder, to convert, run the `p2y` executable to generate the uninitialised `SAVE`. | |||
``` | ``` | ||
cd 00_QE-DFT/mos2.save | cd 00_QE-DFT/mos2.save | ||
p2y | p2y | ||
``` | ``` | ||
Now, we need to run the initialization step. Every Yambo run **must** start with this step. Just type | Now, we need to run the initialization step. Every Yambo run **must** start with this step. Just type | ||
Revision as of 16:39, 4 May 2023
In this tutorial you will compute the quasiparticle corrections to the band structure of a free-standing single layer of MoS2. Aim of the tutorial is to learn how to efficiently run a GW simulation in a 2D material based on: -Acceleration techniques of GW in 2D systems -Parallelization techniques
In the end, you will obtain a quasiparticle band structure based on the simulations, the first step towards the reproduction of an ARPES spectrum. Beware: we won’t use fully converged parameters, so the final result should not be considered very accurate.
Step 1: Initialization
The first step would be as usual to perform non-self-consistent DFT calculation of MoS$_2$ (using for example Quantum ESPRESSO). Here, you can download the QE files from [1]. Once completed the extraction, move inside '00_QE-DFT' and then convert QE data into a convenient format for Yambo. Just as a reminder, to convert, run the `p2y` executable to generate the uninitialised `SAVE`. ``` cd 00_QE-DFT/mos2.save p2y ``` Now, we need to run the initialization step. Every Yambo run **must** start with this step. Just type
``` yambo ```