Training Program on
Date
09 - 16 October 2025
Time
07.30 pm IST
About the Workshop
Welcome to our comprehensive workshop on “Introduction to DFT and Quantum Espresso.” Over the course, we will delve deep into the world of Density Functional Theory (DFT) and explore its practical application through Quantum Espresso, a powerful open-source software suite. DFT is a fundamental framework in computational materials science, and Quantum Espresso is the key to unlocking its potential for understanding and simulating the behavior of materials at the atomic and electronic levels.
Target Audience
Students, Researchers and faculty members of Biology, Chemistry, Physics and material science
Key Topics:
Introduction to DFT
Installation & Workflow
Total energy and SCF calculation
k-point & Atomic position optimization
Unit cell optimization
Features
Step-by-step Simulation Workflows
Assignments and Practical Exercises
Recordings will be available.
- eCertificate will be provided
Optional HPC Access
Participants can avail remote High-Performance Computing (HPC) access for 1 month to run their simulations efficiently with a nominal fee of Rs. 2500.
Recordings & Certificate
- Recordings of live sessions will be available for future reference.
- Participants will receive an e-certificate of completion.
Course Plan
Please download the course plan from the link provided below.
Schedule
One-Week Workshop on Quantum Espresso
Day & Time
Session
Topics
Link
- Day 1, 07.30 pm
- Introduction to DFT
- The Schrodinger equation
- Non-interacting systems
- Self-consistent field
- Day 2, 07.00 pm
- Introduction to quantum espresso
- Kohn-Sham DFT
- Exchange-correlation functional
- Total energy calculation
- Day 3, 07.30 pm
- Installing Quantum espresso
- Installing QE and supporting software
- Virtual box approach and Quantum-mobile
- Day 4, 07.30 pm
- Basic Parameters
- Total energy and SCF calculation
- Plane wave cut-off energy
- k-point optimization
- Atomic position optimization
- Unit cell optimization
- Day 5, 07.30 pm
- Plot band structure and density of states
- Graphene
- MoS2
- Bilayer
- Strain
- Day 6, 07.30 pm
- Projected Band structure and density of states
- Hetrostructure
- Projected Band-structure
- Projected Dos
Resource Person
Dr. Koteswara Rao G
Assistant Professor
Department of Chemistry
VIT-AP University, India
Mr. Jibin N Sunil
Research Scholar, Swiss Nanoscience Institute (SNI) University of Basel, Switzerland
Registration
Registration Fee
For Indian Participants: Rs. 2000
SIAS Research Forum Members
Student Member: Rs. 1800
Faculty Member: Rs. 1600
HPC Charge: Rs. 2500 (optional)
Feedback from the participants
We will update this part after the compltion of the workshop!