Workshop on Computational Ab initio Quantum Thermodynamics (Nov. 28 - Dec. 1)

Columbia Global Center, Nairobi, and Technical University of Kenya

Organizers: Renata Wentzcovitch, George Amolo, Michael Atambo

Click to preview the [schedule in pdf]

Click to preview the [related resources]

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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