PWF Sri Lanka - Advancing Computational Material Science: A Workshop on Density Functional Theory (DFT) (20-24 April 2025)

Administration

Description

With the increasing demand for advanced materials, computational methods like Density Functional Theory (DFT) have become essential in predicting and optimizing material properties. While Sri Lanka has active research in computational material science, expertise in DFT remains limited, restricting interdisciplinary collaboration.

This Physics Without Frontiers workshop aims to equip undergraduate and postgraduate students with theoretical knowledge and hands-on experience in DFT.

The event will take place at University of Colombo from April 20 to April 24, 2025.

Register here before March 31.

The event will provide a strong foundation in DFT principles and applications in material science. Participants will engage in lectures, hands-on computational tutorials, and group discussions, gaining practical skills in performing DFT simulations using state-of-the-art tools. The workshop also aims to build a strong network of researchers in Sri Lanka to advance computational material science research.

Speakers:
International Speakers

Dr. Prasenjit Ghosh (IISER Pune, India) – Atomistic Modelling of Materials
Prof. Varadharajan Srinivasan (IISER Bhopal, India) – Physical Chemistry

Local Speakers

Dr. Wasanthi de Silva (University of Sri Jayewardenepura, Sri Lanka) – Computational Condensed Matter Physics
Dr. Laalitha Liyanage (University of Kelaniya, Sri Lanka) – Computational Materials Design & Engineering

Material

Poster

PWF Sri Lanka - Advancing Computational Material Science: A Workshop on Density Functional Theory (DFT)

Go to day

Sunday, 20 April 2025
- 05:00 - 13:00 Day 1
  - 05:00 Introductory Remarks 30'
  - 05:30 Lecture 1: Basics of Quantum Mechanics (Recap of Schrödinger Equation, Bra-ket notation, Matrix formulation, Variational Principle, Applications to the H-atom) 1h30'
  - 07:00 Coffee break 30'
  - 07:30 Lecture 2: Introduction to Variational Principle and H-atom Calculation 1h30'
  - 09:00 Lunch break 30'
  - 09:30 Lecture 3: Many-Electron Systems and Approximations (Born-Oppenheimer Approximation, Hartree, Hartree-Fock 1h30'
  - 11:00 Coffee break 30'
  - 11:30 Hands-on Session: Solving quantum mechanical toy problems using the variational principle 1h30'
Monday, 21 April 2025
- 05:00 - 13:00 Day 2
  - 05:00 Lecture 4: Introduction to Electronic Structure Calculations in Materials Science 1h30'
  - 06:30 Coffee break 30'
  - 07:00 Crystal Structure (lattice + basis review) Hands-on Session - Drawings using VESTA, Xcrysden, Material cloud, etc 1h30'
  - 08:30 Lunch break 1h0'
  - 09:30 Lecture 5: Basics of Solid-State Physics Reciprocal Lattice, Bloch’s Theorem, Band Structure 1h30'
  - 11:00 Coffee break 30'
  - 11:30 Hands on Session: Overview of DFT Software (VASP, Quantum ESPRESSO, etc.) 1h30'
Tuesday, 22 April 2025
- 05:00 - 13:00 Day 3
  - 05:00 Lecture 7: DFT in Practice (Overview, Basis Sets, Pseudopotentials, Brillouin Zone Sampling and k-points) 1h30'
  - 06:30 Coffee break 30'
  - 07:00 Hands on Session: Bulk Silicon: Optimizing Basis Set Size, k-grid, Computing Lattice Parameters, Visualize charge density 1h30'
  - 08:30 Lunch break 1h0'
  - 09:30 Lecture 9: Introduction to Stress, Forces, and Geometry Optimization in DFT + handling finite systems 1h30'
  - 11:00 Coffee break 30'
  - 11:30 Hands on Session Continuation: Lattice parameter (vc-relax and EOS) and geometry optimization, setting up and doing surface calculation, VESTA introduction 1h30'
Wednesday, 23 April 2025
- 05:00 - 13:00 Day 4
  - 05:00 Lecture 8: DFT for Metallic Systems (Smearing Techniques, k-points in Metals, Band Structure, Density of States (DOS)) 1h30'
  - 06:30 Coffee break 30'
  - 07:00 Hands on session: Optimizing k-grid, smearing, etc. for metallic systems, repeat ev.x 1h30'
  - 08:30 Lunch break 1h0'
  - 09:30 Hands on Session: Electronic Properties of Si (semiconductor) and Cu (metal): Band Structure, DOS 1h30'
  - 11:00 Coffee break 30'
  - 11:30 Continuation 1h30'
Thursday, 24 April 2025
- 05:00 - 13:00 Day 5
  - 05:00 Lecture 10: DFT and Magnetism (Local Spin Density Approximation (LSDA), Magnetic Materials) 1h30'
  - 06:30 Coffee break 30'
  - 07:00 Lecture 11: Phonons 1h30'
  - 08:30 Lunch break 1h0'
  - 09:30 Hands on Session: spin-polarized (half metallic) + phonons 1h30'
  - 11:00 Coffee break 30'
  - 11:30 Career and Opportunities Session 1h0'
  - 12:30 Concluding Remarks 30'