Day 2: Practical Aspects of DFT
Day 2 will emphasize hands-on experience with real-world DFT calculations. We’ll focus on convergence testing, structural optimization, and applying DFT to molecular systems.
We’ll loosely follow the schedule below for time allocation:
🕢 07:25 PM – 08:45 PM: Lecture Session
🔁 Quick Review of Day 1 (~20 min)
- Recap of key concepts from Day 1
- Q&A on fundamental principles
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🏗️ Structure Optimization & Related Topics (~50 min)
- Exchange-correlation (XC) functionals
- BFGS optimization algorithm
- Ionic relaxation: theory & examples
- Cell relaxation techniques
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🕣 09:00 PM – 09:50 PM: Hands-On Session
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⚙️ Convergence Testing (~35 min)
- Kinetic energy cutoff
- k-points sampling
- Smearing/broadening
- Lattice parameter optimization
- Using PWTK and shell scripting
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🧱 Structural Properties (~15 min)
- Ionic relaxation in practice
- Variable-cell relaxation
- Tips for handling hexagonal cells
- Geometry: bond lengths, angles, and dihedrals
- Quantum dots: basic treatment in DFT
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🕤 09:55 PM – 10:30 PM: Hands-On Session
📈 Improving Material Properties (~35 min)
- Projected density of states (pDOS)
- XC functional upgrade: LDA → GGA
- Band gap tuning
- Hubbard U parameter
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🧩 10:30 PM – Open Session
- General Q&A / Discussion