Quasi-particle properties

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
• SAVE folder for bulk hBN.
• yambo executable
• ypp executable
• 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 by typying:

yambo -x -V all -F hf.in