Second Workshop of the US-Africa Initiative in Electronic Structure

The USAfri workshop was held online Wednesday-Friday, May 25 - 27, 2022 and hosted by Columbia University, NY USA

The workshop was livestreamed and the recordings are available on YouTube

The USAfrI workshop was followed by:

the June 1-3, 2022 Recent Developments in Electronic Structure Workshop, also held at Columbia University
further visits within the United States to the research hosts listed below.

Scientific Program

The scientific program took place May 25-27, 2022. The program includes a talk from keynote speaker Sossina Haile, invited talks from Valentino Cooper, Gebremedhn Gebreyesus Hagoss, Steve Ndengué, and Maria Chan, and 10- and 20-minute research summaries from USAfrI participants and collaborators.

Other program elements include a discussion about the upcoming IOP special issue on Electronic Structure, and a communications workshop with APS Editor Matteo Ricci.

Wednesday, May 25, 2022

Kigali Time	Eastern Time	Sessions for May 25
14h30 - 15h	8h30	Zoom Meeting room opens
15h - 15h15	9h	"Welcome to the Workshop of the US-Africa Initiative" Omololu Akin-Ojo and Renata Wentzcovitch
15h15 - 16h15	9h15 - 10h15	Keynote Speaker Sossina Haile "Understanding and Exploiting the Splendid Redox Chemistry of Ceria and Its Derivatives" (Includes Q&A)
16h15-17h00	10h15 - 11h00	Session 1: "Molecular and chemical systems for energy" (10- and 20-minute introductions to research and collaborations) Session Chair: Andrés Cisneros Anne Justine Etindele "Practical Treatment singlet Oxygen toward a C60’s scavenging mechanism of Radical Oxygen Species " Slides in PPT Asnake Haile "The role of nitrogen and sulfur dual coordination of cobalt in Co-N4-xSx/C single atom catalysts in the oxygen reduction reaction" Slides in PDF Video in mp4 Dennis Magero "Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT → 3MC Transition-State Barrier for Gas-Phase [Ru(N∧N)3] 2+ Polypyridine Complexes" Slides in PDF Video in MP4
17h	11h00	Questions for Session 1 Presenters
17h10	11h10	Zoom Group Photo and Break
17h30 - 18h15	11h30 - 12h15	Session 2 - Surface Functionalization and Low-Dimensional Systems (10- and 20-minute introductions to research and collaborations) Session Chair: Felana Andriambelaza Victor Meng'wa "Ab Initio Simulations of Copper Oxide Nanowires and Clusters on TiO2 (101) Anatase Surface" Slides in PDF Slides in PPT Video in MP4 Sara Abass "DFT studies of Fe oxide for solar splitting applications" Slides in PPT Video in MKV Mike Atambo " Automated Convergence Calculations with AiiDA" Video in MKV Slides in PDF Gugulethu Nkala "On the average, local and electronic structure of NASICON-type Li1.3Al0.25Dy0.05Ti1.7(PO4)3" Slides in PPT Poster for ES22 Video in MP4
18h15	12h15	Questions for Session 2 Presenters
18h30	12h30	End

Thursday, May 26, 2022

Kigali Time	Eastern Time	Sessions for May 26
14h30	8h30	Zoom Meeting room opens
14h50	8h50	Announcements
		Session 3: Functional Oxides and Perovskites (10- and 30-minute introductions to research and collaborations) Session Chair: Alexandru Georgescu
15h - 15h30	9h - 9h30	Invited Talk 1: Valentino Cooper: "Predicting the phase stability of high entropy oxides" (includes Q&A)
15h30 - 16h30	9h30 - 10h30	Short talks: Olugbenga Oshakuade "Effects of pressure on the electronic properties of KSnX3 (X=Cl,Br,I) perovskites" Slides in PDF Video in mp4 Amisi Safari "Structural and dynamic phase transitions of NaNbO3 from first-principles calculations" Slides in PPT Video in mp4 Adewumi Popoola "The effect of chromium in Ytterbium Monoxide towards Spintronics Application" Video in mp4 Slides in Ppt Poster for ES22 in PDF George Amolo "Properties of selected hard materials from ab initio calculations" Slides in PDF Video mp4 Catherine Paschal "Tin halide perovskites as materials for solar cells" Slides in PPT Poster for ES22 in PDF Video in MP4
16h30	10h30	Questions for Session 3 Presenters
16h40	10h40	Break (10 minutes)
		Session 4: Quantum Materials (10- and 30-minute introductions to research and collaborations) Session Chair: Elizabeth Peterson
16h50 - 17h20	10h50 - 11h20	Invited Talk 2: Gebremedhn Gebreyesus Hagoss "Tri-continent collaboration on triple-layered ruthenate" (Includes Q&A) Slides in PDF
17h20 - 18h35	11h20 - 12h35	Short talks: Mesfin Asfaw Afrassa "First principle study on the effect of Mn substitution in NaFeAs" Video in MP4 Slides in PDF Video in MP4 Fatema Yahya Mohamed Saeed "Dirac plasmons in novel topological semimetals: insights from ab-initio calculations" Slides in PDF Video in MP4 Georgies Alene Asres "Tuning the electronic structure of Janus WSSe-ZnO heterostructures via interfacial dipole effects from first principles" Slides in Ppt Poster for ES22 Video in MP4 Winfred Mueni Mulwa "Energetic properties and charge partitioning in FeMnP1-xAx ; x = 0.33 and A=Si" Slides in Ppt Video in MP4 Bamidele Ibrahim Adetunji "Half Heusler alloys, material for thermoelectric applications" Video in MP4 Yedilfana Setarge Mekonnen "Emerging Energy Storage and Conversion Studies: Rechargeable Batteries and Fuel Cells" Video in MP4 Slides in PPT
18h35	12h35	Questions for Session 4 Presenters
18h45	12h45	End of Thursday

Friday, May 27, 2022

Kigali Time	Eastern Time	Sessions for May 27
14h30	8h30	Zoom Meeting room opens
14h50	8h50	Announcements
		Session 5: Invited Talks (Session Chair: John Vinson)
15h - 15h30	9h - 9h30	Invited Talk 3: Steve Ndengué "Wavepacket studies of the water-dimer: New insights from 12D quantum dynamics"
15h30 - 16h	9h30 - 10h	Invited Talk 4: Maria Chan "DFT + Machine Learning for Defects in and Design of Optoelectronic Materials"
16h - 16h10	10h - 10h10	Break (10 minutes)
16h10 - 17h10	10h10 - 11h10	Opportunities and discussion for US-Africa collaboration: Panelists: André Schleife, Executive Editorial Board, “Special Issue in IOP's Electronic Structure” on this USAfrI workshop Matt Horton, Staff, Materials Project, “Opportunities in the Materials Project” Sinéad Griffin, USAfri, “Other Resources and Opportunities” Jingyi Zhuang, "Social media channels" Amy Young, "Videos and interviews" Open Discussion
17h10 - 17h15	11h10 - 11h15	Break (5min)
17h15 - 18h15	11h15 - 12h15	Science Communication Workshop Matteo Rini, Editor at the American Physical Society (See previous talk from Matteo on "Writing Better Scientific Papers" (2021) on YouTube)
18h15 -18h30	12h15 - 12h30	USAfrI Steering Committee Concluding Remarks
18h30	12h30	End of Friday

Invited Presenters from African nations

Dr. Sara Abass, University of Khartoum
Dr. Bamidele Ibrahim Adetunji, Bells University of Technology
Dr. Mesfin Asfaw Afrassa, Adama Science and Technology University, Adama, Ethiopia
Dr. Omololu Akin-Ojo, East African Institute for Fundamental Research
Professor George Amolo, The Technical University of Kenya
Dr. Georgies Alene Asres, Addis Ababa University
Dr. Michael Atambo, The Technical University of Kenya
Dr. Anne Justine Etindele, University of Yaounde I, Cameroon
Dr. Gebremedhn Hagoss, University of Ghana
Dr. Asnake Haile, Assosa University
Dr. Denis Magero, Alupe University College
Dr. Yedilfana Mekonnen, Addis Ababa University
Dr. Victor Meng'wa, Alupe University College
Dr. Winfred Mulwa, Egerton University - Kenya
Dr. Steve Ndengué, East African Institute for Fundamental Research
Ms. Gugulethu Nkala, University of the Witwatersrand
Dr. Olugbenga Oshakuade, University of Ibadan, Ibadan, Nigeria
Dr. Isaac Popoola, Federal University of Technology Akure Nigeria
Professor Amisi Safari, Institut Supérieur Pédagogique de Bukavu
Dr. James Sifuna, The Catholic University of Eastern Africa
Dr. Catherine Tairo, Mwenge Catholic University
Dr. Fatema Yahya Mohamed Saeed, University of Khartoum

Invited Presenters and Hosts in the United States

Maria Chan, Argonne National Laboratory
Andrés Cisneros, University of Texas at Dallas
Valentino Cooper, Oak Ridge National Laboratory
Cyrus Dreyer, Stony Brook University & Flatiron Institute
Elif Ertekin, University of Illinois Urbana Champaign
Matt Horton, Lawrence Berkeley Lab
Tim Kowalczyk, Western Washington University
Deyu Lu, Brookhaven National Laboratory
Neepa Maitra, Rutgers University
Jeffrey Neaton, Lawrence Berkeley Lab
Mark Pederson, The University of Texas at El Paso
David Prendergast, Lawrence Berkeley Lab
John Rehr, University of Washington
André Schleife, University of Illinois Urbana Champaign
Sandeep Sharma, University of Colorado Boulder
Roxanne M'liss Tutchton, Los Alamos National Laboratory
Alex Urban, Columbia University
Renata Wentzcovich, Columbia University
Qin Wu, Brookhaven National Laboratory

Costs and fees

There is no fee to apply, and no registration fee to participate if selected.

How to Apply

The regular application deadline has passed. If you are interested in the workshop, please email usafricainitiative@gmail.com

Additional information about USAfrI can be found at the web site https://usafricainitiative.org. USAfrI is funded by the Innovation Fund of the American Physical Society.

Contact for additional information: usafri@eaifr.org