Quasi-particles of a 2D system

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 ```

Step 2: GW parallel strategies