Mat3ra 2D, Season 2, Episode 3

This webinar shows how to compute band gap, band structure, and density of states (DOS) with Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform, with a focus on practical electronic structure workflows for 2D materials.

Webinar: Mat3ra 2D

Season 2, Episode 3: Band Gap, Band Structure, and Density of States with Quantum ESPRESSO.

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Date: June 24, 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 compute electronic properties—band gap, band structure, and density of states (DOS)—using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on practical workflows for obtaining and interpreting electronic structure results from 2D materials within a limited runtime.

Agenda:

1. Introduction    

• Recap of the Mat3ra-2D workflow and previous structural relaxation results
• How to run calculations from the notebooks

2. Methodology    

• Notebook workflow: open, log in, set up calculation, submit job, view results
• Load pre-relaxed structure from previous episode
• Notebook structure: input → execution → results
• Step-by-step workflow:

1. SCF calculation (charge density convergence)
2. NSCF calculation (denser k-point sampling for DOS)
3. Band structure calculation (high-symmetry k-path)
4. DOS calculation (post-processing)

• Key parameters:

1. K-point grids (coarse vs dense)
2. Energy cutoffs
3. Smearing methods  
4. High-symmetry paths for 2D materials (e.g., Γ–M–K–Γ)

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3. Results:

• Band structure plots along high-symmetry paths for Graphene
• Direct vs indirect band gap in MoS2
• Density of states plots for MoS2

4. Q&A

Hands-on session with discussion and questions

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