Electronic structure methods provide an opportunity for researchers to engage in cutting edge research. With the availability of Open Source code required to perform electronic structure methods, researchers from all over the world have the opportunity to engage in good quality research and are not limited by space and time, due to the possibility of virtually accessing High Performance Computing facilities. There is however need to strengthen the appreciation of the potential that electronic structure methods offer to researchers by equipping them with the basic skills and demonstrate the power that these methods offer by visualisation of results in a practical way. 

Physics Without Frontiers (PWF) partnering with Chuka University, in collaboration with the Centre for High Performance Computing (CHPC), Cape town, South Africa, National Research Fund (NRF), Kenya, is organising a specialised school titled "Workshop on Electronic Structure Methods", taking place at Chuka University from 5-10 May 2025.

This workshop aims to introduce participants to hands on basic skills on electronic structure methods, providing a link between theory and practice. Lectures will be complemented with hands-on training sessions using the powerful open source code Quantum ESPRESSO as well as the Gaussian code. This will contribute to demystifying the electronic structure methods and encourage more students to enter and benefit in this field of study.

This initiative seeks to empower students from Kenya with skills and exposure to the potential and opportunities offered by electronic structure methods, to produce cutting-edge results in research.

Registration: https://tinyurl.com/PWFKENYA2025
Deadline 1st MAY 2025

Guest Speakers
- Professor Nicola SERIANI, International Centre for Theoretical Physics (ICTP), Trieste
- Professor Arti KASHYAP, Indian Institute of Technology, Mandi, India
Lecturers
- Dr. Zipporah MUTHUI, Department of Physical Sciences, Physics Section, Chuka University, Kenya
- Prof. Eric NJAGI, Department of Physical Sciences, Chemistry Section, Chuka University, Kenya
- Dr. William NDEKE, Department of Physical Sciences, Physics Section, Chuka University, Kenya
- Dr. Antony PEMBERE, Department of Chemistry, Jaramogi Oginga Odinga University, Kenya
- Prof. Ombaka OCHIENG, Department of Physical Sciences, Chemistry Section, Chuka University, Kenya
Tutors
- Jane MBAE, Department of Physical Sciences, Physics Section, Chuka University, Kenya
- Charles KINYUA, HOD ICT Department, Chuka University, Kenya
- Mary Mwathi, Volunteer, Former Physics Student, Chuka University, Kenya

Timetable
Day 1. Opening ceremony, Interactive session and setting expectations; Overview on materials research; aspects in solid state physics necessary for the determination of crystal structure; Interactive session on aspects in solid state physics necessary for the determination of crystal structure; visualisation of various crystal structures. Networking session.

Day 2. The role of quantum mechanics in electronic structure; Importance of electronic structure in chemistry, physics and material science; Applications to DFT and electronic
structure methods to study functional materials. Hands on sessions on density of states and band structures. Networking session.

Day 3. Overview on electronic structure methods; Quantum ESPRESSO code; Gaussian code; Interpretation of output files; Quantum ESPRESSO code; Group activity. Networking session.

Day 4. Overview on use of Machine Learning in electronic structure methods - DFT & Machine learning; case studies on results from electronic structure methods employing Machine Learning; Virtual tour of a supercomputing facility; Hands-on session on electronic structure of a metallic material compared to that of a semiconductor. Group activity. Networking session.

Day 5. Overview of career paths in electronic structure methods and exposure to resources for further learning; Encourage diversity and inclusion in the field; Panel discussion with researchers, sharing their career paths and advice. Group work and preparation of presentation on the electronic structure of a simple material; Group presentations; closing dinner.