README.md

aiida-yambo and aiida-yambo-wannier90 tutorial: automation of Green's function methods

This repository contains a collection of jupyter notebook which are meant to be a tutorial on how to run the aiida-yambo and aiida-yambo-wannier90 plugin for the AiiDA platform.

Structure of the tutorial:

• tutorials-aiida-yambo/prerequisites:
  • AiiDA prerequisite: how to set up structures, pseudopotentials and groups in AiiDA;
  • aiida-quantumespresso prerequisite: how to run the required DFT starting point, via the aiida-quantumespresso plugin;
• tutorials-aiida-yambo/yambo:
  • Simple yambo calculation;
  • Enabling error handling;
  • From scratch to yambo results: DFT+MBPT
    • One G0W0 calculation;
    • Multiple QP calculations;
    • A BSE simulation using scissor&stretching corrections;
    • A BSE simulation using explicit quasiparticle corrections;
  • Automated convergence of MBPT:
    • G0W0 case;
    • BSE case;
• tutorials-aiida-yambo/yambo_wannier90: interpolating band structures
  • W90@QE;
  • reference QE band structure;
  • Fully automated W90@G0W0 interpolated band structure
  • Analysis of W90@G0W0.

Prerequisites:

• AiiDA
• aiida-quantumespresso