⚡ Upcoming

Periodic & Molecular DFT:
Theory and Practice

A live, hands-on virtual workshop covering periodic DFT with VESTA & Quantum ESPRESSO, and molecular DFT with Avogadro & ORCA — from Kohn-Sham theory to band structures and ORCA output analysis.

📆 Schedule

🕑 Session Length

💻 Format

Live Virtual, Hands-On

🔧 Software

QE • VESTA • Avogadro • ORCA

Upcoming ✉️ Contact Us

⚛️ About the Workshop

This workshop takes you from the quantum-mechanical foundations of Density Functional Theory through to real, hands-on calculations — first on periodic solids using Quantum ESPRESSO and VESTA, then on isolated molecules using Avogadro and ORCA. Every session pairs core theory with a live, guided practical.

👥 Who Should Attend?

Ideal for UG/PG students, PhD scholars, faculty, and researchers in physics, chemistry, materials science, and computational science who want a structured, practical introduction to DFT using industry-standard software.

📚 Workshop Modules

Module 1: Periodic DFT with VESTA & Quantum ESPRESSO Module 2: Molecular DFT with Avogadro & ORCA

🔬 Workshop Curriculum

7:30 PM – 9:00 PM IST • 90 min / session
DAY 1 Foundations of Periodic Density Functional Theory

📖 Topics Covered

  • Welcome & course orientation
  • Many-electron Schrödinger equation & Born-Oppenheimer approximation
  • Hohenberg-Kohn theorems & the Kohn-Sham SCF cycle
  • Bravais lattices, unit cells & the Brillouin zone
  • Bloch's theorem, plane-wave basis & pseudopotentials
  • Quantum ESPRESSO installation

🎯 Learning Outcomes

  • Explain why DFT recasts the many-body problem in terms of electron density
  • State the Hohenberg-Kohn theorems and describe the Kohn-Sham SCF cycle
  • Explain how Bloch's theorem and plane waves make periodic DFT tractable
DAY 2 Software Setup, Structure Building & the QE Input File

📖 Topics Covered

  • Quick recap of Day 1
  • Installing Quantum ESPRESSO & VESTA (Windows)
  • VESTA: importing CIF files, viewing/exporting a unit cell
  • Structure sources: Materials Project, COD & QE Input Generator
  • Choosing pseudopotentials: the SSSP library
  • &CONTROL, &SYSTEM, &ELECTRONS namelists explained
  • ATOMIC_SPECIES, ATOMIC_POSITIONS & K_POINTS cards

🎯 Learning Outcomes

  • Install QE and VESTA, and import/export a crystal structure in VESTA
  • Choose and justify an appropriate pseudopotential for a given element
  • Explain every card and keyword in a QE SCF input file
DAY 3 SCF, Structure Optimization & DOS / PDOS Calculations

📖 Topics Covered

  • Quick recap of the QE input file
  • Preparing & running an SCF calculation (pw)
  • Reading SCF output: total energy, convergence, Fermi level
  • calculation = 'relax': forc_conv_thr & the &IONS block (BFGS)
  • Two-step DOS workflow: SCF → NSCF with a denser k-mesh
  • &PROJWFC namelist & running projwfc.x
  • Plotting total DOS and projected (atom/orbital) DOS

🎯 Learning Outcomes

  • Run an SCF calculation in QE and interpret the output file
  • Perform a geometry optimization and validate convergence of forces
  • Compute and distinguish total DOS vs. projected (atom/orbital) DOS

Workshop Registration Fee

Choose your category — all seats include recordings, study materials, certificate & software support

⭐ Most Popular

UG / PG Student

1499INR
⚛️ Upcoming

PhD Scholar / Researcher

1999INR
⚛️ Upcoming

Faculty Member

2499INR
⚛️ Upcoming

Industry Professional

2999INR
⚛️ Upcoming
💡 All registrations include: Live Q&A • On-demand recordings • Certificate of completion • Software installation support ✉️ Have Questions? Contact Us

👥 Who Should Attend

✓ UG/PG students in physics, chemistry or materials science
✓ PhD scholars in computational or condensed matter physics
✓ Faculty in physics, chemistry or materials science
✓ Researchers new to DFT-based simulation
✓ Industry professionals in materials R&D

🎯 What You'll Learn

✓ Core theory behind Kohn-Sham DFT
✓ Build & import crystal structures in VESTA
✓ Write and run Quantum ESPRESSO input files
✓ Run SCF, geometry optimization & DOS/PDOS calculations
✓ Interpret QE output & validate convergence

🔨️ Software Used

Installation guidance for all required software will be shared with participants before the workshop begins.

🔭 VESTA
⚛️ Quantum ESPRESSO
🧪 Avogadro
🔬 ORCA

✨ What's Included

🎥 Recorded Sessions
📦 Study Material — Slides & input file templates
🔨️ Software Setup Support — Pre-workshop help
🏅 Certificate of Completion — Official certificate
👨‍🏫 Expert Instructor Support — Live Q&A every session