Outreach¶
Maximizing High-Throughput Discovery and Machine Learning Efficiency Through Computational Workflows
14 May 2024 | Jožef Stefan Institute, Ljubljana, Slovenia
The workshop was aimed at machine learning methods in materials science. An introduction to high throughput methods to generate DFT databases was introduced. Parametrisation of machine-learned interatomic potentials and using them for validation and calculation of thermodynamic quantities was demonstrated.
Creating and running automated workflows for materials science simulations
17 Mar 2024 | TU Berlin
The workshop included introductory sessions on how to use pyiron, the workflow management tool. The sessions were focused on creating FAIR workflows, running DFT simulations, and calculating thermodynamic quantities.
Session on Data analysis and workflows in Materials science
24-26 Apr 2023 | Kassel University
The tutorial provided an introduction to python through jupyter notebooks. Furthermore, an insight into performing typical simulations in materials science, followed by tools and methods for efficient post-processing and analysis of data were provided. pyiron, an integrated development environment for computational materials science, was employed as a representative software in the tutorial. The workshop was aimed at providing early career researchers tools to streamline their scientific workflows and manage data efficiently.
Session on Phase Diagrams
09-10 Jun 2022 | Ruhr-University Bochum
The workshop focused on hands-on classes and tutorials covering the complete process from high-throughput electronic structure calculations to the computation of phase diagrams using pyiron. Day one provided an in-depth look at automated workflows for DFT data generation. Day two dove into the parameterization and validation of interatomic potentials using DFT reference data. Finally, on day three, the methods and tools for computing thermodynamic properties and phase diagrams were introduced.
Data Science with Python
Jun - Jul 2025 | Ruhr Universität Bochum
Course for bachelor students in Materials Science.
Topics
Python for data analysis, data cleaning and preprocessing, reproducible workflows, supervised and unsupervised learning, deep and active learning, and generative AI, applied to materials science datasets.Application and Implementation of Electronic Structure Methods
05-07 Feb 2024 | Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
Co-lecturer with Prof. Neugebauer. Sessions aimed at developing python code to solve the Schrödinger equation for a number of example systems in 1, 2, and 3 dimensions. Additionally managed a JupyterHub instance set up for the course.
Introduction to Quantum Mechanics in Solid-State Physics
Oct 2022 - Apr 2023 | ICAMS, Ruhr Universität Bochum
Exercise class for graduate course Materials Science and Simulation.
Topics
Fundamental quantum mechanics, interpretation of wave functions, hydrogen atom, harmonic oscillator and lattice vibrations.Application and Implementation of Electronic Structure Methods
06-08 Feb 2023 | Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
Tutorial sessions aimed at developing python code to solve the Schrödinger equation for a number of example systems in 1, 2, and 3 dimensions. Additionally managed a JupyterHub instance set up for the course.
ICAMS Graduate School
01-02 Oct 2020 | ICAMS, Ruhr Universität Bochum
Tutorials as part of the ICAMS graduate school course on atomistic modelling.
Topics
Molecular dynamics simulations using LAMMPS to calculate properties such as cohesive energy, stress, radial distribution function, and specific heat.Materials Modelling module
16-19 Nov 2020 | Department of Materials, Oxford University
Tutorials as part of the materials modelling module for bachelor students.
Topics
Molecular dynamics simulations using LAMMPS to calculate properties such as cohesive energy, stress, radial distribution function, and specific heat. Additionally calculation of phase diagrams using CALPHAD method was also part of the course.Introduction to Python
31 Jan 2020 | ICAMS, Ruhr Universität Bochum
One day lecture as part of graduate course Application and Implementation of Electronic Structure Methods. An introduction to python starting from defining variables to creating classes with a focus on scientific programming.
Atomistic simulation methods in materials science
Oct 2018 - Apr 2019 | ICAMS, Ruhr Universität Bochum
Exercise class for graduate course Materials Science and Simulation.
Topics
Empirical and semi-empirical potentials for ionic, covalent and metallic materials. Thermodynamic ensembles, Molecular dynamics and Monte Carlo methods, including calculation of the various observables.Quantum mechanics in materials science
Apr 2018 - Oct 2018 | ICAMS, Ruhr Universität Bochum
Exercise class for graduate course Materials Science and Simulation.
Topics
Schrödinger equation, Many electron problem, Hartree/Hartree-Fock, Density-Functional Theory, Overview of basis sets, plane waves vs local orbitals, pseudopotentials, and tight-binding approximation.Advanced atomistic simulation methods
Oct 2017 - Apr 2018 | ICAMS, Ruhr Universität Bochum
Exercise class for graduate course Materials Science and Simulation.
Topics
The derivation of molecular dynamics algorithms in various ensembles, biased sampling, configurational biased Monte Carlo, Wang-Landau, and parallel tempering. Furthermore methods to accelerate the dynamics such as hyperdynamics, bond boost method, parallel replica molecular dynamics, temperature accelerated molecular dynamics were considered. Further topics include Transition State Theory, Transition State search: dimer method, nudged elastic band method, string method, drag method, transition path sampling, kinetic Monte Carlo, lattice approximation, adaptive kinetic Monte Carlo, and free energy calculations.Topical Editor, Physics & Engineering (Mar 2024 - present)
Journal of Open Source Software (JOSS)
Topical editor at JOSS, a peer-reviewed open-access journal for research software across scientific disciplines.