Mat3ra 2D, Season 2, Episode VIII

This webinar presents practical workflows for computing phonon density of states and phonon dispersion using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session covers setting up and running phonon calculations and interpreting phonon spectra, with examples including silicon, monolayer MoS₂, and monolayer FeSe.

Webinar: Mat3ra 2D

Season 2, Episode VIII: Vibrational Properties: Phonon DOS + Dispersion

Date: November 25, 2026, 07:30 PST (Los Angeles) / 10:30 EST (New York) / 15:30 GMT (London) / 16:30 CET (Central Europe) / 17:30 EET (Eastern Europe) / 21:00 India / 23:30 Singapore / 00:30 Japan (November 26)

Host: Timur Bazhirov

Presenter: Vsevolod (Seth) Biryukov

Language: English

Overview:

This webinar demonstrates how to compute vibrational properties—phonon density of states and phonon dispersion—using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on practical workflows for setting up phonon calculations, running them from notebooks, and interpreting phonon spectra for 3D and 2D materials.

Agenda:

1. Introduction

• Recap of the Mat3ra-2D workflow and previous results
• Motivation: vibrational properties and dynamic stability of materials
• How to run calculations from the notebooks

2. Methodology

• Notebook workflow: open, log in, set up calculation, submit job, view results
• Load structures for phonon DOS and dispersion calculations
• Notebook structure: input → execution → results
• Step-by-step workflow:
  1. Phonon DOS and dispersion calculation for silicon
  2. Phonon DOS and dispersion calculation for monolayer MoS₂
  3. Phonon DOS and dispersion calculation for monolayer FeSe
• Key parameters:
  1. K-point grids
  2. Q-point grids
  3. Energy cutoffs
  4. Convergence criteria
  5. Structural relaxation
  6. Vacuum size for 2D materials

3. Results:

• Phonon DOS and dispersion for silicon
• Phonon DOS and dispersion for MoS₂ (2D example)
• Phonon DOS and dispersion for monolayer FeSe (superconductivity)

4. Q&A

Hands-on session with discussion and questions