Online Workshop on Quantum Espresso 2025: Mastering DFT for Materials Science

The future of nanotechnology and materials science is increasingly driven by computational simulations. Among the most powerful tools available to researchers is Quantum Espresso (QE), an open-source suite widely used for Density Functional Theory (DFT) calculations.

To equip students, faculty, and researchers with practical knowledge, the SIAS Research Center, India is hosting a One-Week Online Workshop on Quantum Espresso from 22–27 September 2025. This program is designed to provide hands-on training, covering everything from fundamental theory to advanced applications in nanoscience, solid-state physics, chemistry, and materials engineering.

Workshop Details :

What You Will Learn

This workshop blends theory and practical training, making it suitable for beginners and intermediate users of DFT and QE.

Key topics include:

•  Introduction to DFT: Schrödinger equation, Kohn-Sham formalism, exchange-correlation functionals, and SCF cycles

•  Getting started with Quantum Espresso: installation, basic workflows, input/output files

•  Material simulations:

  • Total energy calculations

  • SCF and non-SCF runs

  • Structure optimization and unit cell refinement

  • Band structure and Density of States (DOS)

  • Projected band structures, heterostructures, and strain engineering

•  Nanoscale systems: applications in graphene, MoS₂, and transition metal dichalcogenides (TMDs)

•  HPC and performance scaling: using high-performance computing for large systems

By the end of the week, participants will gain the ability to set up, run, and interpret DFT simulations independently.

Why This Workshop Matters

1. Hands-on learning – not just theory, but practical step-by-step exercises.

2. Exposure to HPC – optional access to High-Performance Computing helps simulate large and complex materials.

3. Global relevance – QE is used worldwide in nanotechnology, condensed matter physics, and quantum chemistry research.

4. Career value – the certificate strengthens your research profile and PhD/industry applications.

5. Flexible access – recordings are provided if you miss live sessions.

Who Should Attend?

This program is designed for:

•  Undergraduate & postgraduate students of Physics, Chemistry, Nanoscience, and Materials Engineering

•  PhD researchers working in computational materials science

•  Faculty members interested in integrating DFT into teaching/research

•  Industry professionals working with nanomaterials and electronic structure calculations

No prior mastery of QE is required—basic knowledge of Linux commands and solid-state physics will be helpful.

Registration & Fees

• Standard Registration: ₹2000

• Discounted Fees:

  • SIAS Research Forum Members – ₹1600

  • Faculty – ₹1800

  • Students – ₹1700

• Optional HPC Add-on: ₹2500 (1 month access)

👉 Register Now via the official SIAS workshop page

Resource Person

The sessions will be led by Mr. Jibin N Sunil, Research Scholar at the Swiss Nanoscience Institute, University of Basel. With extensive expertise in DFT and nanomaterials simulation, he brings both technical depth and teaching clarity.

Certificate of Completion

All participants who successfully complete the course will receive an e-Certificate from SIAS Research Center, which is valuable for academic CVs, research applications, and professional development.

Conclusion

The Online Workshop on Quantum Espresso (22–27 Sept 2025) is more than a short course—it’s an entry point into the world of computational nanoscience. By combining Density Functional Theory (DFT) fundamentals with hands-on QE practice, this workshop empowers participants to conduct independent simulations and apply these tools to real research problems in nanotechnology, physics, and chemistry.

If you’re serious about entering the world of computational materials science, this is an opportunity you cannot miss.