This repository contains the setup files/resources for the workshop held by our group in Columbia Global Center, Nairobi, and Technical University of Kenya in 2022.
The organizers are Renata Wentzcovitch, George Amolo, and Michael Atambo. The speakers and scheduled events are listed below:
| Time | Event |
|---|---|
| Day 1 (Nov. 29) | |
| Kenya Time | Sessions |
| 08:45 – 09:00 | Welcome |
| 09:00 – 10:00 | Renata Wentzcovitch – Thermodynamics with QHA overview |
| 10:00 – 11:00 | John Perdew (video) – DFT Introduction |
| 11:00 – 11:15 | Coffee break |
| 11:15 – 12:15 | Pietro Delugas – Introduction to DFPT |
| 12:15 – 13:30 | Lunch |
| 13:30 – 15:30 | Hands-on with QE SCF calculations |
| 15:30 – 15:45 | Coffee break |
| 15:45 – 18:00 | Hands-on with QE SCF calculations and EOS Express workflow (Qi Zhang) |
| 18:00 – 19:30 | Dinner |
| Day 2 (Nov. 30) | |
| Kenya Time | Sessions |
| 9:00 – 10:00 | John Perdew (video): DFT State-of-the-art |
| 10:00 – 11:00 | Pietro Delugas - DFPT and phonon calculations with the Quantum ESPRESSO |
| 11:00 – 11:15 | Coffee break |
| 11:15 – 11:45 | Qi Zhang – The qha Python package |
| 11:45 – 12:15 | Renata Wentzcovitch – Thermoelasticity |
| 12:15 – 13:30 | Lunch |
| 13:30 – 15:30 | Hands-on with QE and Phonon calculations |
| 15:30 – 15:45 | Coffee break |
| 15:45 – 17:30 | Hands-on with QE and Express Phonon workflow (Qi Zhang) |
| 17:30 – 18:00 | Chenxing Luo – The cij Python package |
| 18:00 – 20:30 | Reception at Columbia Global Center in Nairobi |
| Day 3 (Dec. 1) | |
| Kenya Time | Sessions |
| 09:00 – 10:00 | Zhen Zhang – Phonon Quasiparticle Calculations |
| 10:00 – 11:00 | Renata Wentzcovitch – More applications of quasiparticle calculations |
| 11:00 – 11:15 | Coffee break |
| 11:15 – 12:15 | Zhen Zhang – The phq package |
| 12:15 – 13:30 | Lunch |
| 13:30 – 15:30 | Hands-on with QE and thermoelasticity calculations |
| 15:30 – 15:45 | Coffee break |
| 15:45 – 18:00 | Hands-on with QE and thermoelasticity calculations |
| 18:00 – 19:30 | Dinner |