Day 3: Magnetization & Hubbard Parameters
Day 3 introduces magnetism in materials and the concept of DFT+U. We’ll start with a theoretical overview and then dive into hands-on simulations of spin-polarized and Hubbard-corrected systems. Expect heavier focus on magnetic interactions and correction schemes.
Download the materials
🕢 07:20 PM – 08:45 PM: Lecture Sessions
🔁 Quick Review of Day 2 (15 min)
- Recap of key ideas from Day 2
Access the slides
🧠 Clarifying doubts (45 min)
- A primer in crystal structure
ibrav=0vsibrav=1,2,3,...- What is
CELL_PARAMETERS - Explaining the units in QE
- k-space, k-points, Brillouin zone
🧲 Magnetism & DFT+U (25 min)
- Origin of magnetism in materials
- Spin-polarized DFT calculations
Access the slides
🕣 09:00 PM – 09:50 PM: Hands-On Session
🧪 Magnetic Properties Simulation (50 min)
- Projected DOS calculation
- Performing spin-polarized DFT calculations
- Analyzing spin-polarized DOS and PDOS
🕤 10:00 PM – 10:30 PM: Hands-On Session
Advanced Magnetism & Hubbard Corrections (30 min)
- Running DFT+U calculations
- Understanding and applying U, V, and J parameters
- Techniques for calculating the U parameter
🧩 10:30 PM – Open Session
- General Q&A / Discussion