About the Workshop
This workshop introduces beginners to the fundamentals of Density Functional Theory (DFT), one of the most widely used computational methods for studying the electronic, structural, and optical properties of materials. Through lectures, tutorials, and hands-on sessions, participants will explore the basic principles of quantum mechanics underlying DFT, learn how to set up and perform simulations using modern DFT software, and gain practical experience in analyzing computational results. The workshop aims to build a strong conceptual foundation, promote the effective use of first-principles simulations in research, and encourage participants to apply DFT techniques to problems in materials science, physics, chemistry, and engineering.
Software
Quantum ESPRESSO, BURAI-UI, VESTA, XCrySDen
Where
On-site and online event
PSG Institute of Advanced Studies, Coimbatore
Time
09:00 AM - 05:00 PM (IST)
Sessions Overview
This workshop includes interactive formats designed to foster discussions and collaboration:
- Talks: Discussions on DFT fundamentals, applications and SOD code.
- Hands-on Sessions: Practical exercises for implementing and applying DFT simulations using the Quantum ESPRESSO code.
Speakers
Prof. Dr. Ricardo Grau-Crespo
Queen Mary University of London, UK
Dr. Sebin Devasia
PSG Institute of Advanced Studies, Coimbatore
Workshop Schedule
Click a talk, keynote or hands-on session to view its details.
September 25 –
Hands on Training in Density Functional Theory
PSG Institute of Advanced Studies (I-Block), PSG Tech Campus, Peelamedu
Registration
I-Block (Ground Floor)
Talk — Fundamentals of Density Functional Theory
Dr. Sebin Devasia
Room - Digital Lab
Tutorial - Installation of Quantum ESPRESSO via BURAI
Dr. Sebin Devasia
Room - Digital Lab
Tea Break
Ground Floor (I-Block)
Hands-on Session — Modelling of Materials
Dr. Sebin Devasia
Digital Lab
Lunch Break
PSG Tech Canteen
Hands-on Session — Quantum ESPRESSO Input file preparartion
Dr. Sebin Devasia
Digital Lab
Hands-on Session — Quantum ESPRESSO calculations
Dr. Sebin Devasia
Digital Lab
Tea Break
Ground floor, I-Block
Keynote — Modelling site-disordered solids beyond thermodynamics: DFT, statistical mechanics and machine learning
Prof. Dr. Ricardo Grau-Crespo, Queen Mary University of London, UK.
Virtual via MS Teams
Brochures
Workshop Venue
The workshop takes place in the PSG Institute of Advanced Studies, Peelamdeu, Coimbatore campus
PSG Tech Campus
Avinashi Rd, Peelamedu
Coimbatore,India
Room: Digital Lab, I - Block (talks & breaks)
Registration
Registration is now closed.
Our Team
Dr. Sebin Devasia
PSG Institute of Advanced Studies
Ms. Aswathy A R
PSG Institute of Advanced Studies