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International Workshop on Computational _Ab initio_ Quantum Thermodynamics (Nov. 28 – Dec. 1, 2022)\n\nThis repository contains the setup files/resources for the workshop held by\nour group in Columbia Global Center, Nairobi, and Technical University of Kenya in 2022.\n\nThe organizers are [Renata Wentzcovitch](https://www.apam.columbia.edu/faculty/renata-wentzcovitch),\n[George Amolo](https://staff.tukenya.ac.ke/?r=portal/profile/public\u0026id=1636), and\n[Michael Atambo](https://staff.tukenya.ac.ke/?r=portal/profile/public\u0026id=2055).\nThe speakers and scheduled events are listed below:\n\n|        Time         |                                                         Event                                                          |\n| :-----------------: | :--------------------------------------------------------------------------------------------------------------------: |\n| **Day 1 (Nov. 29)** |                                                                                                                        |\n|   **Kenya Time**    |                                                      **Sessions**                                                      |\n|    08:45 – 09:00    |                                                        Welcome                                                         |\n|    09:00 – 10:00    |                                 Renata Wentzcovitch – Thermodynamics with QHA overview                                 |\n|    10:00 – 11:00    |                                         John Perdew (video) – DFT Introduction                                         |\n|    11:00 – 11:15    |                                                      Coffee break                                                      |\n|    11:15 – 12:15    |                                         Pietro Delugas – Introduction to DFPT                                          |\n|    12:15 – 13:30    |                                                         Lunch                                                          |\n|    13:30 – 15:30    |                                           Hands-on with QE SCF calculations                                            |\n|    15:30 – 15:45    |                                                      Coffee break                                                      |\n|    15:45 – 18:00    | Hands-on with QE SCF calculations and EOS [`Express`](https://github.com/MineralsCloud/Express.jl) workflow (Qi Zhang) |\n|    18:00 – 19:30    |                                                         Dinner                                                         |\n| **Day 2 (Nov. 30)** |                                                                                                                        |\n|   **Kenya Time**    |                                                      **Sessions**                                                      |\n|    9:00 – 10:00     |                                       John Perdew (video): DFT State-of-the-art                                        |\n|    10:00 – 11:00    |                        Pietro Delugas - DFPT and phonon calculations with the Quantum ESPRESSO                         |\n|    11:00 – 11:15    |                                                      Coffee break                                                      |\n|    11:15 – 11:45    |                      Qi Zhang – The [`qha`](https://github.com/MineralsCloud/qha) Python package                       |\n|    11:45 – 12:15    |                                         Renata Wentzcovitch – Thermoelasticity                                         |\n|    12:15 – 13:30    |                                                         Lunch                                                          |\n|    13:30 – 15:30    |                                        Hands-on with QE and Phonon calculations                                        |\n|    15:30 – 15:45    |                                                      Coffee break                                                      |\n|    15:45 – 17:30    |        Hands-on with QE and [`Express`](https://github.com/MineralsCloud/Express.jl) Phonon workflow (Qi Zhang)        |\n|    17:30 – 18:00    |                    Chenxing Luo – The [`cij`](https://github.com/MineralsCloud/cij) Python package                     |\n|    18:00 – 20:30    |                                     Reception at Columbia Global Center in Nairobi                                     |\n| **Day 3 (Dec. 1)**  |                                                                                                                        |\n|   **Kenya Time**    |                                                      **Sessions**                                                      |\n|    09:00 – 10:00    |                                     Zhen Zhang – Phonon Quasiparticle Calculations                                     |\n|    10:00 – 11:00    |                         Renata Wentzcovitch – More applications of quasiparticle calculations                          |\n|    11:00 – 11:15    |                                                      Coffee break                                                      |\n|    11:15 – 12:15    |                         Zhen Zhang – The [`phq`](https://github.com/MineralsCloud/phq) package                         |\n|    12:15 – 13:30    |                                                         Lunch                                                          |\n|    13:30 – 15:30    |                                   Hands-on with QE and thermoelasticity calculations                                   |\n|    15:30 – 15:45    |                                                      Coffee break                                                      |\n|    15:45 – 18:00    |                                   Hands-on with QE and thermoelasticity calculations                                   |\n|    18:00 – 19:30    |                                                         Dinner                                                         |\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmineralscloud%2Fworkshopfall2022","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmineralscloud%2Fworkshopfall2022","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmineralscloud%2Fworkshopfall2022/lists"}