https://github.com/mineralscloud/workshopfall2022
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.
https://github.com/mineralscloud/workshopfall2022
tutorial workshop workshop-materials
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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.
- Host: GitHub
- URL: https://github.com/mineralscloud/workshopfall2022
- Owner: MineralsCloud
- Created: 2022-11-24T02:43:55.000Z (about 3 years ago)
- Default Branch: main
- Last Pushed: 2023-05-14T23:37:33.000Z (over 2 years ago)
- Last Synced: 2025-07-07T07:04:48.647Z (7 months ago)
- Topics: tutorial, workshop, workshop-materials
- Language: Python
- Homepage:
- Size: 181 KB
- Stars: 3
- Watchers: 2
- Forks: 2
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# International Workshop on Computational _Ab initio_ Quantum Thermodynamics (Nov. 28 – Dec. 1, 2022)
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](https://www.apam.columbia.edu/faculty/renata-wentzcovitch),
[George Amolo](https://staff.tukenya.ac.ke/?r=portal/profile/public&id=1636), and
[Michael Atambo](https://staff.tukenya.ac.ke/?r=portal/profile/public&id=2055).
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`](https://github.com/MineralsCloud/Express.jl) 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`](https://github.com/MineralsCloud/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`](https://github.com/MineralsCloud/Express.jl) Phonon workflow (Qi Zhang) |
| 17:30 – 18:00 | Chenxing Luo – The [`cij`](https://github.com/MineralsCloud/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`](https://github.com/MineralsCloud/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 |