2022 Research Trips and Collaborations

A paper was published by Gebreyesus as first author led to a visit by him to Lawrence Berkely Lab. A new paper is in progress with experimentalists there. The paper is Phys. Rev. B 105, 165119 (2022).

Status report for Spring 2023 from Richard: I was co-host with David Prendergast at LBL for Garu Gebreyesus from Ghana. I had a collaboration with Garu that started in ASESMA. It turned out that our paper published in 2022 stimulated the interest of experimentalists at LBL to do new experiments. USAfrI made it possible for Garu to visit LBL and work with Jonathan Denlinger and Alexie Fedorov at LBL. A paper has just been submitted to PRX: "Spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr4Ru3O10" by Prosper Ngabonziza, Jonathan D. Denlinger, Alexei V. Fedorov, Gang Cao, J. W. Allen, G. Gebreyesus, Richard M. Martin It is posted on the ArXiv at arXiv:2305.07222.

Elizabeth Peterson and Jeffrey Neaton and Georgies Alene Asres have completed a manuscript on "First-principles research of Janus-TMDs Van der Waals heterostructures and their applications in photocatalytic water splitting and photovoltaic.”

Qin Wu and Mark Hybertson (Brookhaven) and Yedilfana Setarge Mekonnen have submitted a manuscript, and a couple of other manuscripts are under preparation on the topics of battery, fuel cells, and solar cells.

John Rehr, Fernando Vila and PhD candidate Gugulethu Nkala will collaborate on modelling the Ti K-edge XANES for comparison to experiment. The results will become part of her PhD thesis. Also, manuscripts are in progress.

Olugbenga Oshakuade and Alex Urban: "Common interests from our discussions led to working on the prediction of chemical potentials in liquid alloys for high-temperature liquid metal batteries." They plan to apply Virtual crystalline approximation, molecular dynamics simulation.

Status report from Spring 2023 from Alex: Olugbenga Oshakuade (Ibadan University) and I have continued our collaboration after his visit. We have been meeting roughly every two weeks via Zoom and have also been in contact via WhatsApp. The project aims at comparing first-principles atomistic methods for the calculation of chemical potentials in molten alloys with thermodynamic models fitted to experimental data.

Andrés Cisneros, UT Dallas is working with Anne Justine Etindele from Cameroon and Mark Casida from Grenoble, France, on the High Performance Calculator Stampede through the XSEDE portal.

Status report Spring 2023 from Andrés: "We're continuing our collaboration with Anne Etindele and Mark Casida on reactivity of OH radicals and buckminsterfullerene. We have been meeting to discuss progress and manuscript writeup."

Mesfin Asfaw Afrassa and Mark Pederson on the NERSC computer platforms.

Denis Magero and Sandeep Sharma, are collaborating with Mark Casida (U Grenoble Alpes) on the Université Grenoble Alpes computer cluster.

Yedilfana Setarge Mekonnen and Qin Wu for an additional 100k CPU time on top of the 200k CPU time approved for a cycle at Brookhaven National Lab.

Status report for Spring 2023 from Qin: "I'm glad to say that our collaboration continues. We have had Zoom meetings and many email exchanges. The CFN has been providing computing resource to his group through our User Program. We are also currently working on two manuscripts together. It has been a rewarding experience."

Olugbenga Oshakuade and Alex Urban: Common interests from our discussions let to workingon the prediction of chemical potentials in liquid alloys for high-temperature liquid metal batteries. They plan to apply Virtual crystalline approximation, molecular dynamics simulation.

Status report from Spring 2023 from Renata: "With Mike Atambo and George Amolo, we are calculating the phase boundaries between a couple of high-pressure phases of SiO2 along with the acoustic velocity changes across the transitions. This is important because there are seismic velocity discontinuities deep in the Earth's mantle that people speculate could be caused by these transitions."

Status report from Spring 2023 from Renata: "Omololu is calculating the energy barrier for a the high spin to low spin transition in an Fe impurity in MgO. It is important to find out if this local transition is 1st order-like of 2nd-order like. If the former, vibrations could be harmonic. I the latter, anharmonicity will be important for free energy thermoelastic calculations, which is important to understanding the lower mantle.