The primary objective of this workshop is to equip researchers, scholars, and practitioners with practical skills and insights into DFT-based computational methods. The workshop aims to:

• Enhance understanding of electronic structure theory and DFT principles.

• Provide hands-on training in Quantum Espresso for first-principles simulations.

• Bridge the gap between theory and practical applications in computational materials science.

Key Features

The workshop will feature:

• Live sessions conducted by Dr. Shivakumar, a distinguished researcher in computational materials science.

• Hands-on training in Linux commands, Quantum Espresso installation, and execution of DFT calculations.

• Case studies on material properties analysis using Quantum Espresso.

• Interactive Q&A sessions and certificate of participation.

Topics covered:
✅ Introduction to DFT and electronic structure theory
✅ Installation and setup of Quantum Espresso
✅ Hands-on calculations for molecular and solid-state systems
✅ Analysis of density of states (DOS) and band structures
✅ Post-processing techniques for visualization and interpretation