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FHI-aims for Heterogeneous Catalysis

Prepared by Konstantin Lion and Andrey Sobolev

In order to successfully execute this tutorial, you should also have access to the two primary community resources of the FHI-aims project:

Any user of FHI-aims is encouraged to request access to both resources (please follow the instructions at https://fhi-aims.org/get-the-code).

All files related to the tutorial, including solutions, can be found at https://gitlab.com/FHI-aims-club/tutorials/fhi-aims-for-heterogeneous-catalysis.

A current copy of the FHI-aims manual can be found at https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/jobs/artifacts/master/raw/doc/manual/FHI-aims.pdf?job=build.manual.

And yes, FHI-aims is a community code. Without its large community of contributors, FHI-aims would not exist. We are immensely grateful to the very large number of individuals who have contributed to the code over time and who continue to push it forward.

The Objective and the Case Study

This tutorial introduces FHI-aims in the context of surface simulations for heterogeneous catalysis. We will demonstrate how to setup, run and analyze calculations for a simple slab system, before tackling a complex use case relevant for catalysis, namely CO\(_2\) adsorption on a cobalt cluster supported by an amorphous silica slab.

We focus here on the calculation of adsorption energies, which is one of the key parameters to judge catalytic performance.

Prerequisites

  • Users of this tutorial should have a sufficiently good understanding of the Unix command line.

  • It is similarly important to understand how to transfer files between a remote supercomputer and a local computer with a display. Graphical data visualization is an essential part of any scientific analysis. Being comfortable with data visualization at all steps of a simulation is a critical skill, without which a meaningful scientific analysis can usually not be conducted.

  • Users should also understand how to manipulate and extract data extraction from text files.

  • Users should have access to a sufficiently powerful computer. The solutions have been obtained with 60+ cores.

Content

  1. Preparations

  2. How to Perform a Slab Calculation with FHI-aims

  3. Cobalt Nanoparticle on Silica Model