Day 1: Introduction to DFT
Day 1 will be intensive, as we’ll introduce several new concepts. Don’t worry if some parts feel unfamiliar - that’s expected. Feel free to interrupt me during the session with questions, or reach out afterward for clarification.
We’ll loosely follow the schedule below for time allocation:
🕢 07:30 PM – 08:20 PM: Lecture Session 1
🧠 Absolute Beginner’s Guide to DFT (20 min)
- First-principles method
- Understanding DFT as a "black-box" tool
- What DFT can (and cannot) do
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⚙️ Approaches in DFT (30 min)
- Theory and common approximations in DFT
- Born-Oppenheimer approximation (frozen core)
- Pseudopotentials: concept and role
- Kohn-Sham equation
- A description of Quantum ESPRESSO (QE)
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🕣 08:30 PM – 09:20 PM: Lecture Session 2
🧱 Structural and Electronic Properties of Solids (50 min)
- Solving Kohn-Sham equation
- Brillouin zone and k-point sampling
- Smearing methods (for metals)
- Basis sets and supercells
- Band structure and density of states (DOS)
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🕤 09:30 PM – 10:20 PM: Hands-On Session
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🔧 Environment Setup & Terminal Basics (10 min)
- Introduction to the Unix shell
- Basic shell commands for file navigation and execution
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🛠️ DFT Calculation of Si Semiconductor in QE (40 min)
- SCF calculation
- NSCF calculation
- DOS calculation
- Band structure calculation
- Metallic systems
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🧩 10:20 PM – Open Session
- General Q&A / Discussion