Mat3ra 2D, Season 2, Episode 1

This webinar demonstrates how to run Quantum ESPRESSO calculations from JupyterLab notebooks using the Mat3ra platform. The session will focus on computing the total energy of a system and generating a wavefunction plot along the z direction. As an auxiliary step, it will also cover k-point convergence for total energy to establish a reliable calculation setup.

Webinar: Mat3ra 2D

Season 2, Episode 1: Total Energy calculations from DFT with Post-processing.

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Date: Apr 29, 2026, 07.30 PST / 10.30 EST / 16.30 Europe / 20.00 India / 22.30 / Singapore / 23.30 Japan

Host: Timur Bazhirov

Presenter: Vsevolod (Seth) Biryukov

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Overview:

This webinar demonstrates how to run Quantum ESPRESSO calculations from JupyterLab notebooks using the Mat3ra platform. The session will focus on computing the total energy of a system and generating a wavefunction plot along the z direction. As an auxiliary step, it will also cover k-point convergence for total energy to establish a reliable calculation setup.

Agenda:

1. Introduction    

• Recap of `mat3ra-made` and previous episode
• How to run calculations from the notebooks  
• Package structure and categorization: where to find specific calculation

2. Methodology    

• Notebook workflow: open, log in, set up calculation, submit job, view results
• Recreate structure from previous episode
• Notebook structure: input → execution → results

3. Results:

• Total energy calculation
• Wavefunction plot along z
• k-point convergence

4. Q&A

Hands-on session with discussion and questions