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Workshops

Machine Learning Modalities for Materials Science 2024: 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.

Webpage   |   DOI   |   Repository   |   Videos

DPG-Spring Meeting 2024: 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.

Webpage   |   DOI   |   Repository

DGM-Nachwuchsforum 2023: 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.

Webpage   |   DOI   |   Repository

From Electrons to Phase Diagrams 2022: 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. The videos of my tutorials are available here.

Webpage   |   DOI   |   Repository   |   Documentation   |   Videos

Teaching

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 Schrodinger 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 include 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 Schrodinger 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 convered included 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 convered included 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 include 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 include 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 include 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.