Welcome
Workshop 2025: Exploring Atomic Scale Physics with Ab-initio Calculations
This workshop introduces participants to ab-initio (first-principles) methods for studying atomic-scale physics. We'll begin with foundational concepts in electronic structure and Density Functional Theory (DFT), and then apply them using Quantum ESPRESSO (QE). The course continues with advanced beyond-DFT topics like DFT+U and an introduction to Many-Body Perturbation Theory (MBPT) through Green's function-based methods.
Designed for beginners, the workshop also accommodates those with partial familiarity looking to deepen their understanding. Both lecture session and hands-on sessions are included.
We use Quantum ESPRESSO due to its open-source nature, flexibility, and user-friendliness. Installation and setup support for QE and related tools like WEST, VESTA, XCrySDen, and c2x will be provided.
⚠️ This workshop will be conducted primarily in Bangla, but all materials (slides, notes) will be in English or bilingual for clarity. The schedule is flexible to accommodate participant availability.
👤 Who Should Join
- Undergraduate (3rd year or beyond) students interested in materials modeling or first-principles calculations
- MS/graduate students working in computational materials science with limited background in DFT
- Anyone looking to start research in ab-initio electronic structure methods
📌 Ground Rules
To maintain a personalized and high-engagement environment, participants must agree to the following:
- Be familiar with basic quantum mechanics: Schrödinger equation, particle in a box, hydrogen atom, harmonic oscillator.
- Have a computer with stable internet (Zoom will be used for sessions).
- Attend all lectures and hands-on sessions, and submit assignments (even if incomplete).
- Be interactive: No camera requirement, but active participation is expected.
- No recording is allowed and no sessions will not be recorded. Lecture notes/materials will be shared.
- Prepare all required files before the workshop (instructions will follow upon registration).
- This is a paid, non-certificate workshop — only join if you're genuinely interested. However, a virtual certificate of participation will be awarded to participants who satisfies some criteria (see below).
🎁 What You’ll Gain
- A small research portfolio with ab-initio simulations
- 1-on-1 support
- Learn from a fellow learner with beginner-friendly explanations
- A virtual certificate who meets the following requirements:
- Attend at least 60% of the sessions (i.e., 9 out of 15 hours)
- Achieve an average grade of at least 80% on the assignments
- Complete the project report and pass the evaluation
📝 Registration
The deadline has passed. I am no longer accepting any registration requests. Stay tuned for future offerings!
📬 Contact
- Email: muhaymin.ph@gmail.com
- WhatsApp: +90 552 503 74 84
🗓️ Tentative Schedule
| Session | Date |
|---|---|
| Day 0 | June 28–29 (Sat–Sun) |
| Day 1 | July 5 (Saturday) |
| Day 2 | July 6 (Sunday) |
| Practice/Support | July 7–11 (Mon–Fri) |
| Day 3 | July 12 (Saturday) |
| Day 4 | July 13 (Sunday) |
| Practice/Support | July 14–18 (Mon–Fri) |
| Day 5 | July 19 (Saturday) |
| Practice/Support | July 20 (Sunday) |
📚 Topics Overview
Day 0: Setup & Preparation
(will be done through Discord/Messenger before the workshop starts) - Setting up computational environments - Downloading all the files to be used in the hands-on sessions
Day 1: Introduction to DFT
- 07:30 PM - 08:20 PM (Lecture session)
- An absolute beginner's guide to DFT - 20 minutes
- DFT as a black-box
- Approaches of doing DFT - 30 minutes
- Approximations used in DFT
- Born-Oppenheimer approximation (frozen core)
- Pseudopotential
- an introduction to QE and comparison with other codes
- An absolute beginner's guide to DFT - 20 minutes
- 08:30 PM - 09:20 PM (Lecture session)
- Structural and electronic properties of solids - 50 minutes
- Brillouin zone integration
- smearing methods
- basis set
- supercell
- electronic structure (band, DOS)
- metallicity of solids
- Structural and electronic properties of solids - 50 minutes
- 09:30 PM - 10:20 PM (Hands-on session)
- Introduction to Unix environments and basic commands - 10 minutes
- DFT calculation of Si semiconductors using QE - 40 minutes
- self-consistent field calculation
- non self-consistent field calculation
- band structure calculation
- density of states calculation
- plotting tools
- 10:20 PM - (Open session)
- Discussion
Day 2: Practical aspects of DFT
- 07:30 PM - 08:20 PM (Lecture session)
- A review of Day 1 - 10 minutes
- Structure optimization, and others - 40 minutes
- XC functional
- BFGS algorithm
- Ionic relaxation
- Cell relaxation
- 08:30 PM - 09:20 PM (Hands-on session)
- Convergence testing - 30 minutes
- kinetic energy cutoff
- k-points
- smearing/broadening
- lattice parameters
- PWTK, shell scripting
- Structural properties - 30 minutes
- ionic relaxation
- variable-cell relaxation
- Handling hexagonal cells
- Convergence testing - 30 minutes
- 09:30 PM - 10:20 PM (Hands-on session)**
- DFT in molecules - 30 minutes
- bond length, angle, and dihedrals
- quantum dots
- Improvement of some property - 20 minutes
- projected DOS
- LDA to GGA
- band gap
- Hubbard parameter
- DFT in molecules - 30 minutes
- 10:20 PM - (Open session)
- Discussion
Day 3: Magnetization & Hubbard parameters
- 07:30 PM - 08:20 PM (Lecture sessions)
- A review of Day 2 - 10 minutes
- Magnetism - 40 minutes
- origin of magnetism in materials
- spin-polarized DFT
- Hubbard DFT: DFT+U
- 08:30 PM - 09:20 PM (Hands-on session)
- Magnetic properties - 50 minutes
- spin-polarized calculation
- spin-polarized DOS and PDOS
- exchange splitting
- Magnetic properties - 50 minutes
- 09:30 PM - 10:20 PM (Hands-on session)
- Advanced magnetism - 50 minutes
- DFT+U calculation
- U, V, and J parameters
- Calculating the U parameters
- Advanced magnetism - 50 minutes
- 10:30 PM - (Open sessions)
- Discussion
Day 4: Doping, defects, & lower dimensional materials
- 07:30 PM - 08:20 PM (Lecture sessions)
- Doping & defects - 35 minutes
- manipulating doping concentration
- isolated defect properties
- defect formation energy
- 1D and 2D materials - 15 minutes
- Doping & defects - 35 minutes
- 08:30 PM - 09:20 PM (Hands-on session)
- Modeling doped and lower dimensional materials - 50 minutes
- doped material properties
- lower dimensional materials
- Modeling doped and lower dimensional materials - 50 minutes
- 09:30 PM - 10:20 PM (Hands-on session)
- Isolated Defects - 50 minutes
- color centers and defect complex
- defect formation energy calculation
- thermodynamic stability
- Isolated Defects - 50 minutes
- 10:30 PM - (Open sessions)
- Discussion
Day 5: Excited states & many-body physics
- 07:30 PM - 08:20 PM (Lecture sessions)
- Optical properties - 20 minutes
- Many-body physics - 30 minutes
- Green's function formalism
- Hedin's equation
- GW approximation
- 08:30 PM - 09:20 PM (Hands-on session)
- Optical properties calculation - 50 minutes
- Independent particle approximation
- Local field effect
- Random Phase Approximation
- Optical properties calculation - 50 minutes
- 09:30 PM - 10:20 PM (Hands-on session)
- Quasiparticle calculation - 50 minutes
- GW self-energy calculation
- Quasiparticle correction
- Excitation energy
- Quasiparticle calculation - 50 minutes
- 10:30 PM - (Open sessions)
- Discussion
- Maybe some Kahoot quiz(!)