Workshop on Computational Ab initio Quantum Thermodynamics

Columbia Global Center, Nairobi, and Technical University of Kenya

Organizers: Renata Wentzcovitch, George Amolo, Michael Atambo

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Day 1 (Nov. 29)
Kenya Time Sessions
08:45 – 09:00 Welcome
09:00 – 10:00 Renata Wentzcovitch – Thermodynamics with QHA overview (slides)
10:00 – 11:00 John Perdew – DFT Introduction (video)
11:00 – 11:15 Coffee break
11:15 – 12:15 Pietro Delugas – Introduction to DFPT (video, slides)
12:15 – 13:30 Lunch
13:30 – 15:30 Pietro Delugas – Hands-on with QE SCF calculations
15:30 – 15:45 Coffee break
15:45 – 18:00 Qi Zhang – Hands-on with QE SCF calculations and EOS Express workflow (slides)
18:00 – 19:30 Dinner

Day 2 (Nov. 30)
Kenya Time Sessions
09:00 – 10:00 John Perdew – DFT State-of-the-art (video)
10:00 – 11:00 Pietro Delugas – DFPT and phonon calculations with the Quantum ESPRESSO
11:00 – 11:15 Coffee break
11:15 – 12:15 Qi Zhang – The qha Python package (slides)
12:15 – 13:30 Lunch
13:30 – 15:30 Pietro Delugas – Hands-on with QE and Phonon calculations
15:30 – 15:45 Coffee break
15:45 – 18:00 Chenxing Luo – The cij Python package (slides, video)
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 (slides)
10:00 – 11:00 Renata Wentzcovitch – Thermodynamics of and thermoelasticity of spin crossovers (slides, video)
11:00 – 11:15 Coffee break
11:15 – 12:15 Zhen Zhang – The phq package (resources)
12:15 – 13:30 Lunch
13:30 – 15:30 Chenxing Luo – Hands-on with QE and thermoelasticity calculations (resources, video)
15:30 – 15:45 Coffee break
15:45 – 18:00 Chenxing Luo – Hands-on with QE and thermoelasticity calculations
18:00 – 19:30 Dinner


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