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

First step, as usual, is to to convert some of the data produced in a previous non-self-consistent DFT calculation (using Quantum ESPRESSO) into a convenient format for Yambo.

The QE save folder for MoS$_2$ is at `00_QE-DFT`. Move inside it and then run the `p2y` executable to generate the uninitialised `SAVE`. But first, check if you need to load the yambo-specific modules in your cluster, e.g. with ``` module use path-of-yambo-modules module load YAMBO-MODULE ``` Then: ``` 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 ```