2021 Workshop for the US-Africa Initiative in Electronic Structure

Updated June 27, 2021 – The USAfrI Workshop was held June 14 -18, 2021, and hosted by the ICTP-EAIFR, University of Rwanda, Kigali, Rwanda.

This USAfrI June 2021 workshop was a virual event, and intended to enable participants from both continents to meet each other and identify common research interests. The workshop was held 3 hours daily in order to accommodate the large time difference between Rwanda and California. There was no registration fee for the USAfrI 2021 workshop.

The video, talks and posters will remain accessible on this USAfrI website.

If you were a participant, you will receive a tidy list of partcipants and contact information, when available.

The US-Africa Initiative is sponsored by the APS Innovation Fund.

Schedule top

Monday, June 14, 2021 -- Day's Theme: Energy and Geo Materials

Pacific Time Kigali Time Session Duration
5:30am - 6am 2:30pm -3pm Zoom Meeting room open for testing  30 minutes
6 - 6:15am 3 -3:15pm Welcome from US-Africa Initiative 15 min
6:15 - 6:45am 3:15 - 3:45pm Keynote talk: Elif Ertekin, Gboyega Adebayo and Ibrahim Adetunji 30 min
6:45 - 6:55am 3:45- 3:55pm Q&A with Elif Ertekin, Gboyega Adebayo and Ibrahim Adetunji 10 min
6:55 - 7:05am 3:55 - 4:05pm Break 10 min
7:05 - 7:35am 4:05 - 4:35pm 3 talks: Yang Sun; Caroline Rosemyya Kwawu; Victor Meng'wa 30 mins (10 min per talk)
7:35 - 7:50am 4:35 - 4:50pm Panel-style Q&A: discussion on day's short talks 15 minutes
7:50 - 8:05am 4:50 - 5:05pm 4 Breakout Rooms: Meet and Greet the day’s speakers 20 minutes (Rooms 1 to 4)  
8:05 - 8:15am 5:05 - 5:15pm Break 10 min
Poster Sessions: 15-30 Posters related to the daily theme(s)
8:15 - 8:30am 5:15 -5:30pm “Slam”-style videos: one-minute introduction to each poster 12-15 min
8:30 - 9:20am 5:30 - 6:20pm Poster presentations in Breakout Rooms 45-52 min
9:20 - 9:45am 6:20 - 6:45pm Zoom Meeting room open for social time

Tuesday, June 15, 2021 -- Day's Theme: Functional Materials

Pacific Time Kigali Time Session Duration
5:30am - 6am 2:30pm -3pm Zoom Meeting room open for testing  30 minutes
6 - 6:30am 3 - 3:30pm Keynote talk: Sara Abass Structural and Electronic Properties of H2Ti3O7 and Na2Ti3O7 (pdf) 30 min
6:30 - 6:40am 3:30 - 3:40pm Q&A with Sara Abass 10 min
6:40 - 6:50am 3:40 - 3:50pm Break 10 min
6:50 - 7:30am 3:50 - 4:30pm 4 talks:
Yuan Ping "Ab-initio Ultrafast Spin Dynamics in Solids"
Elizabeth Peterson " First-principles study of exchange-induced valley splitting in transition metal dichalcogenide monolayers "
Amisi Safari " First-principles study of structural and vibrational properties of SrHfO3 Compared to SrZrO3" (mp4)
Ridwan Agbaoye
40 mins (10 min per talk)
7:30 - 7:50am 4:30 - 4:50pm Panel-style Q&A: discussion on day's short talks 20 minutes
7:50 - 8:10am 4:50 - 5:10pm 5 Breakout Rooms: Meet and Greet the day’s speakers 20 minutes
8:10 - 8:20am 5:10 - 5:20pm Break 10 min
Poster Sessions: 15-30 Posters related to the daily theme(s):
8:20 - 8:30am 5:20 -5:30pm “Slam”-style videos: one-minute introductions 10-15 min approx
8:30 - 9:20am 5:30 - 6:20pm Poster presentations in Breakout Rooms 45-52 min approx
9:20 - 9:45am 6:20 - 6:45pm Zoom Meeting room open for social time

Wednesday, June 16, 2021 -- Day's Theme: Data/ML

Pacific Time Kigali Time Session Duration
5:30am - 6am 2:30pm -3pm Zoom Meeting room open for testing 
Session Chair: Richard Hennig
30 minutes
6 - 6:30am 3 - 3:30pm Keynote talk: Matt Horton "The Materials Project: Data, Tools and Community for Materials Design" ( Slides -- pdf) 30 min
6:30 - 6:40am 3:30 - 3:40pm Q&A with Matt Horton 10 min
6:40 - 6:50am 3:40 - 3:50pm Break 10 min
6:50 - 7:30am 3:50 - 4:30pm 4 talks:
Aditi Krishnapriyan, "Machine learning with persistent homology: Improving prediction accuracy and interpretability for materials"
Alexandru Georgescu, "Machine Learning tools for Materials Discovery and Application to Metal-Insulator Transition Compounds" Preview Demo
Richard Hennig, "Ultra-fast and interpretable machine-learning of the potential energy landscape of materials" (ppt)
Omololu Akin-Ojo, " Machine Learning the Superconducting Critical Temperatures of Metals"
40 mins (10 min per talk)
7:30 - 7:50am 4:30 - 4:50pm Panel-style Q&A: discussion on day's short talks 20 minutes
7:50 - 8:10am 4:50 - 5:10pm 5 Breakout Rooms: Meet and Greet the day’s speakers 20 minutes
8:10 - 8:20am 5:10 - 5:20pm Break 10 min
Poster Sessions: 15-30 Posters related to the daily theme(s):
8:20 - 8:30am 5:20 -5:30pm “Slam”-style videos: one-minute introductions 10-15 min approx
8:30 - 9:20am 5:30 - 6:20pm Poster presentations in Breakout Rooms 45-52 min approx
9:20 - 9:45am 6:20 - 6:45pm Zoom Meeting room open for social time

Thursday, June 17, 2021 -- Surfaces and Molecules

Pacific Time Kigali Time Session Duration
5:30am - 6am 2:30pm -3pm Zoom Meeting room open for testing  30 minutes
6 - 6:30am 3 - 3:30pm Keynote talk: Brice Malonda "Structural, electronic, magnetic and anisotropy properties for MnBi, O/MnBi, Ta/MnBi and O/Ta/MnBi systems: DFT calculations" (pdf)
Session chair: Omololu Akin-Ojo
30 min
6:30 - 6:40am 3:30 - 3:40pm Q&A with Brice Malonda 10 min
6:40 - 6:50am 3:40 - 3:50pm Break 10 min
6:50 - 7:30am 3:50 - 4:30pm 4 talks: Steve Ndéngue Wavepacket simulation of the infrared spectrum of (H2O)2 in the OH-stretching region (pdf)
Mark Pedersen "Molecular Magnets: Discovery from and Challenges for Electronic Structure" (pptx)
Mireille Kabuyi Bilonda A computational study of mbandakamine A - a dimeric naphtylisoqinoline alkaloid with antimalarial activity (abstract, pdf)
Gamachis Gurmesa Fast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteries
40 mins (10 min per talk)
7:30 - 7:50am 4:30 - 4:50pm Panel-style Q&A: discussion on day's short talks 20 minutes
7:50 - 8:10am 4:50 - 5:10pm 5 Breakout Rooms: Meet and Greet the day’s speakers 20 minutes
8:10 - 8:20am 5:10 - 5:20pm Break 10 min
Poster Sessions: 15-30 Posters related to the daily theme(s):
8:20 - 8:30am 5:20 -5:30pm Announcements; Note -- the next set of videos will be played on Friday, June 18 10-15 min approx
8:30 - 9:20am 5:30 - 6:20pm Poster presentations in Breakout Rooms 45-52 min approx
9:20 - 9:45am 6:20 - 6:45pm Zoom Meeting room open for social time

Friday, June 18, 2021-- Day's Theme: Excited States

Pacific Time Kigali Time Session Duration
5:30am - 6am 2:30pm -3pm Zoom Meeting room open for testing  30 minutes
6 - 6:30am 3 - 3:30pm Keynote talk: John Rehr " Theory and calculations of excited state electronic structure & x-ray spectra "
Session chair: André Schleife
30 min
6:30 - 6:40am 3:30 - 3:40pm Q&A with John Rehr 10 min
6:40 - 6:50am 3:40 - 3:50pm Break 10 min
6:50 - 7:30am 3:50 - 4:30pm 4 talks: Xavier Andrade "inq: a state-of-the-art implemention of desnsity functional theory"
Robert Di Stasio"Enabling Linear Scaling Exact Exchange for Heterogeneous Systems" (pdf)
Mohamed Bayawa
Georgies Alene Asres "Promising photocatalytic and photovoltaic performance and electronic properties of van der Waals Heterostructure of ZnO-MoWSSe"
40 mins (10 min per talk)
7:30 - 7:50am 4:30 - 4:50pm Panel-style Q&A: discussion on day's short talks 20 minutes
7:50 - 8:10am 4:50 - 5:10pm 4 Breakout Rooms: Meet and Greet the day’s speakers 20 minutes
8:10 - 8:20am 5:10 - 5:20pm Break 10 min
Concluding remarks: USAfrI Steering Committee
Poster Sessions: 15 Posters presented in the breakout rooms related to the daily theme(s):
8:20 - 8:30am 5:20 -5:30pm “Slam”-style videos: one-minute introductions 10 min approx
8:30 - 9:20am 5:30 - 6:20pm Poster presentations in Breakout Rooms 45-52 min approx
9:20 - 9:45am 6:20 - 6:45pm Zoom Meeting room open for social time

How to Register top

Preparing for the workshop top

We encourage all participants to record a short video introducing themselves and describing potential areas for collaboration they would like to work on. The Kickoff Workshop videos are viewable online, next to the participant's name.

Preparing your poster top

The poster session each day are very short! If you would like to present a poster:

Preparing your talk top