PSI AiiDAlab Course (7–9 April 2025)#

Overview#

This short course at PSI (7–9 April) will introduce participants to density-functional theory (DFT) simulations using the AiiDAlab Quantum ESPRESSO app. Topics include fundamental concepts of electronic structure calculations such as k-point sampling, energy cutoffs, and pseudopotentials.

During the hands-on sessions, participants will carry out structure relaxations, calculate projected density of states (PDOS), analyze electronic band structures, and explore advanced materials properties using various AiiDAlab plugins (e.g., muon spectroscopy, phonons with IR/Raman/INS spectroscopy, and Bader charge analysis).

All sessions will be live-streamed for remote participants (listen-only), who are encouraged to follow along with the demonstrations. Links to relevant AiiDAlab resources will be provided.

Lecturers#

  • Prof. Dr. Nicola Marzari (EPFL, PSI)

  • Dr. Giovanni Pizzi (PSI)

Schedule and Content#

Day 1: Monday, 7 April, 14:00–16:00 (PSI Auditorium)

  • 14:00–15:00: Basics of Electronic Structure Calculations

    • Overview of k-points and cutoffs

    • Introduction to the SSSP pseudopotential library

    • Demonstration of seekpath, osscar, and other web tools

  • 15:00–16:00: AiiDAlab Demo & Exercises

    • Logging in to the AiiDAlab demo server, quick demonstration of QE workflows

    • Using aiidalab-launch for local installations

    • Running crystal relaxations, PDOS, and fat-band calculations

    • Hands-on exercises (guided by in-app tutorials and short videos)

    • Discussion of computational cost (resources, HPC, etc.)

Day 2: Wednesday, 9 April, 14:00–16:00 (PSI Auditorium)

  • 14:00–14:15: AiiDAlab Ecosystem Overview

    • Capabilities and plugins

    • Setting up additional HPC resources (Merlin, local clusters, etc.)

  • 14:15–15:45: Advanced Exercises (choose your own)

    • Phonons + IR/Raman

    • Phonons + INS

    • aiida-muon

    • Bader charges

  • 15:45–16:00: Outlook and Next Steps

    • Additional features (e.g., XPS workflows)

    • Long-term support and how to continue using AiiDAlab at PSI

Getting Started#

  1. Prepare Your Computer

    • For hands-on exercises, please bring a laptop with a modern browser (Chrome, Firefox, or Safari).

    • Ensure you have a stable internet connection (on-site or remote).

  2. Access AiiDAlab

    • Option 1 (Cloud Access): Use the AiiDAlab demo server. Please register and log in here: AiiDAlab demo

    • Option 2 (Local Installation): Use the aiidalab-launch tool by following the instructions provided here: AiiDAlab-QE local installation

  3. Reading Material

    • Familiarize yourself with the AiiDAlab-QE tutorials (we recommendstarting with the basic relaxation workflow).

    • Explore advanced materials property calculations in the AiiDAlab-QE how-to sections.

    • Review the SSSP website for details on pseudopotentials.

    • Check out seekpath or osscar for geometry and band-structure exploration tools.

  4. Remote Participation

    • Sessions will be streamed for remote participants (listen-only).

    • You will be able to follow the presentations and watch demos live.

Contact and Support#

If you encounter any issues with your setup or have questions regarding the tutorials, please contact:

We look forward to seeing you at the course!