DFT Course

The Institute of Materials Informatics (IMI) is pleased to announce a professional workshop on “Density Functional Theory (DFT) with CASTEP (Linux version).” This training program is designed for undergraduate and graduate students, PhD and early-career researchers, and professionals who want to strengthen their computational physics and chemistry simulation skills.

This training program is designed to provide participants with a strong practical foundation in Density Functional Theory (DFT) and its applications in modern solid-state physics, chemistry, materials science, and nanoscience using the CAmbridge Serial Total Energy Package (CASTEP). The workshop adopts a hands-on learning approach, enabling participants to develop the skills necessary to perform, analyze, and interpret DFT calculations and gain a fundamental understanding of the physical properties of materials.

📌 Course Structure

• An intensive, one-month hands-on training program on DFT simulations using the CASTEP code.

• Participants will conduct hands-on simulations and learn to analyze and interpret their results to a publication-ready standard.

• The program also includes one month of guided project work, allowing participants to apply their newly acquired skills to real-world research problems in computational chemistry, physics, and materials science.
  
  

🎯 Learning Outcomes

• Developing a strong theoretical foundation in DFT.

• Gaining hands-on experience with the CASTEP simulation.

• Performing geometry optimization for solid-state materials.

• Computing and analyzing Band structures, Density of States (Total and Projected), Electron Density, and Charge-Density Differences.

• Mulliken and Bader Charge Analysis.

• Computing and analyzing Optical, Thermodynamic, and Mechanical Properties.

• Performing and analyzing Thermoelectric Properties and Hydrogen Storage Analysis.

• Complete a guided project and earn a Certificate of Completion.
  
  

🕒 Session: The workshop will officially begin on 08 October 2026, with sessions scheduled at 19:30 (GMT +6:00, Dhaka Time).

💻 Mode: Online (Live interactive sessions).  

🔗 Registration

Registration is now open. Seats are limited and will be allocated on a first-come, first-served basis. Register early to secure your place. The registration fee is 80$.

🗓️ Registration Deadline: 05 October 2026