DFT Course

The Institute of Materials Informatics (IMI) is pleased to announce the launch of a professional workshop titled “Hands-On Training on Density Functional Theory (DFT) with Materials Studio.” This training program is designed for undergraduate and graduate students, PhD and early-career researchers, and professionals who aspire to strengthen their computational physics and chemistry simulations.

This training program is designed to provide participants with a strong practical foundation in Density Functional Theory (DFT) and its application in modern materials and molecular simulations using BIOVIA Materials Studio. The workshop emphasizes a hands-on learning approach, enabling participants to confidently perform and interpret first-principles calculations using two widely used computational modules: CASTEP and DMol³.

📌 Course Structure

• An intensive, week-long hands-on training program on DFT simulations using Materials Studio.

• Participants will conduct practical simulations and learn how to analyze results at a publication-ready standard.

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

🎯 Learning Outcomes

• Developing a strong theoretical foundation in DFT.

• Gaining hands-on experience with CASTEP and DMol³ modules in Biovia Materials Studio.

• Building cell and molecular structures, surfaces, and interfaces.

• Performing geometry optimization for solid-state and molecular structures.

• Computing and analyzing Band structures, Energy gaps, Density of States (Total and Projected), Electron Density and Potential Mappings, and HOMO-LUMO.

• Computing and analyzing stability using energetic, vibrational, thermal, and mechanical studies.

• Performing and analyzing thermochemistry, IR, Raman, and UV-Vis spectra.

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

🕒 Session: The workshop will officially begin on 05 March 2026, with sessions scheduled at 2:00 PM (GMT +6:00, Dhaka Time).

💻 Mode: Online (Live interactive sessions with recorded lectures available after each session).  

🔗 Registration

The registration is now open. Seats are limited and will be allocated on a first-come, first-served basis. You should register early to secure your place. The registration fees are as follows:

1. Local participants - 4,000BDT

2. Foreign participants - 50$

🗓️ Registration Deadline: 02 March 2026