Oct. 11-14, 2021

Thanks to all speakers and participants!

The first Psi-k GreenALM hands-on tutorial took place from Oct. 11-14, 2021, in virtual form.

GreenALM (Green’s functions based Alloy Modeling) is a software toolkit based on density functional theory using a Green’s functions approach developed at Materials Center Leoben (MCL). It is especially efficient and versatile for the calculation of chemically and magnetically complex alloys, including random multicomponent alloys and paramagnetic systems.

This tutorial combined lectures by outstanding scientists in the fields of density functional theory (DFT), alloy theory and materials simulation with introductions to the features of the GreenALM code and hands-on sessions about calculations of alloy properties.

List of speakers (with preliminary titles)

• Claudia Draxl, Humboldt-Universität Berlin (Basics of DFT)
• Blazej Grabowski, University of Stuttgart (Alloy thermodynamics)
• Sergei Simak, Linköping University (Structural transitions)
• Pasha Korzhavyi, KTH Stockholm (Mechanical properties + defects from ab-initio)
• Francesco Maresca, University of Groningen (Multi-scale simulation of mechanical properties and solid-solution strengthening)
• Julie Staunton, University of Warwick (Green's function DFT for alloys)
• Andrei Ruban, KTH Stockholm and MCL (Thermodynamics of paramagnetic multicomponent alloys with GreenALM)
• Oleg Peil, MCL (Accelerated alloy design based on machine learning and DFT)
• Lorenz Romaner, Montanuniversität Leoben (Reassessment of CALPHAD databases combining experiment and DFT)

Topics of hands-on tutorials

1. Electronic structure calculations: Green's function DFT, SCF cycle, convergence tests, equation of state, band structure, Fermi surface.
2. Alloy calculations with GreenALM: CPA, electronic properties, formation energy.
3. Advanced alloy properties and simple defects with GreenALM.
4. Phase stability with GreenALM.
5. Thermodynamic properties with GreenALM.
6. Solid-solution strengthening workflow based on GreenALM.
7. Accelerated alloy design based on machine learning and DFT.

The PDF of the full program is found here.

Organizers

• Oleg Peil, Materials Center Leoben Forschung GmbH (MCL)
• Andrei Ruban, MCL and KTH Stockholm
• Lorenz Romaner, Montanuniversität Leoben
• Jürgen Spitaler, MCL

The tutorial was organized by MCL in collaboration with Psi-k, the Vienna Scientific Cluster and EuroCC Austria - National Competence Centre for Supercomputing, Big Data and Artificial Intelligence.

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