DFT calculations (Abinit, Siesta) within an HPC environment

by Michał Hermanowicz




The training session is aimed at users working in the field of density functional theory (DFT) calculations, especially within the Abinit and Siesta software packages. The participants will learn about practical aspects of running DFT calculations within an HPC environment. Examples of electronic structure calculations of semiconductors, their surfaces and thin films, will be addressed. The language of the session is English.


  1. Introduction
  2. Selected DFT implementations
  3. Scaling in an HPC environment
  4. Case study
    • Electronic structure of solids
    • Surface states of a semiconductor
  5. Summary / Q&A

The training session is supported by the EuroCC project.

The link to the online meeting will be provided by e-mail directly before the event.

Organized by

Interdyscyplinarne Centrum Modelowania Matematycznego i Komputerowego UW