2021 Workshop for the US-Africa Initiative in Electronic Structure

Exported list of participants, sorted by last name

Back to Workshop usafricainitiative.org/JuneWorkshop2021/

Updated June 11, 2021; 10:26pm

n First Name Last name Institution Submitted Title
77 Sara Abass University of Khartoum
29 Gboyega Adebayo Department of Physics, Federal University of Agriculture, Abeokuta
  • Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds
24 Bamidele ADETUNJI Bells University of Technology, Ota, Ogun State, Nigeria
16 Amir Afshar Brown University
86 George Amolo The Technical University of Kenya
  • Two-Dimensional graphene-HfS2 van der Waals heterostructure as electrode material for Alkali-ion batteries.
    Gladys W. King'ori,* ab Cecil N. M. Ouma, c Abhishek K. Mishra,George O. Amolo b and Nicholas W. Makau a. doi: 10.1039/d0ra04725b
54 Xavier Andrade Lawrence Livermore National Laboratory
  • INQ: a state-of-the-art implementation of (time-dependent) density functional theory
    Xavier Andrade, Tadashi Ogitsu, and Alfredo Correa
66 Georgies Alene Asres Addis Ababa Institute of Technology (Addis Ababa University)
30 Tunna Baruah University of Texas at El Paso
10 Ali Benali Faculty of Sciences of Tunis, University Tunis El Manar
51 Luca Bonaldo Central Michigan University
  • Solving ambiguities between theoretical data and experimental measurements: the case of the effective mass
    Luca Bonaldo 1, Terry Ethan Stearns 1, Ilaria Siloi 2, Nicholas Mecholsky 3, Marco Fornari 4. 1 Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48858, USA; 2 Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, USA; 3 Department of Physics and Vitreous State Laboratory, Catholic University of America, Washington, DC 20064, USA; 4 Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI 48859, USA
48 Véronique Brousseau-Couture Université de Montréal
45 Virginia Carnevali Central Michigan University
38 Lidia Carvalho Gomes University of Illinois at Urbana Champaign
  • Video introduction (mp4)
  • Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds
81 Rene Costa The Nelson Mandela African Institution of Science and Technology (NM-AIST)
  • Designed Complexes Based on Betanidin and L0 Dyes for DSSCs: Thermodynamic and Optoelectronic Properties from DFT study
  • Rene Costa, Department of Materials and Energy Science and Engineering, NM-AIST, Open University of Tanzania
25 Michel Côté Université de Montréal
41 Karma Dema University of Texas at El Paso
56 Robert DiStasio Cornell University
  • Towards an Accurate and Efficient Order-N Framework for Real-Space Condensed-Phase Hybrid Density Functional Theory
    Robert A. DiStasio Jr., Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY
56 OKE Djidjoho Toussaint Institute of Mathematics and Physic Sciences (IMSP)
61 Dick Harmann DOUMA Université Marien Ngouabi
  • Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K -edge spectra as a function of iron doping
    Dick Hartmann DOUMA
9 Matthew Enjalran Southern Connecticut State University
46 Elif Ertekin University of Illinois at Urbana-Champaign
  • Video introduction (mp4)
  • Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds
    Bamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo
71 Kaouther Essalah Faculty of Sciences of Tunis, University Tunis El Manar
  • Magnetic properties of alternating Hubbard ladders
37 Marco Fornari Department of Physics, Central Michigan University
  • Video introduction (mp4)
  • Additional information: http://people.cst.cmich.edu/forna1m/index.html
34 Alexandru Georgescu  
  • New Developments in the Study of Metal-Insulator Transition Compounds: Machine Learning, Energy Landscapes and Length Scales
    Alexandru B. Georgescu, Northwestern University, Department of Materials Science and Engineering, Evanston, IL
52 Olivier Gingras Université de Montréal
89 Sinéad Griffin Berkeley Lab 
79 Gamachis Gurmesa Addis Ababa University
  • Video introduction (m4v)
  • Rational design of biaxial tensile strain for boosting electronic and ionic conductivity in Na2MnSiO4 for Na-ion batteries
22 Richard Hennig University of Florida
  • Ultra-fast and interpretable machine-learning of the potential energy landscape of materials
    Stephen R. Xie [1], Matthias Rupp [2], and Richard G. Hennig [1]; [1] University of Florida, Gainesville, Florida, USA; [2] University of Konstanz, Germany
42 Zahra Hooshmand University of Texas at El Paso
80 Sospeter Isambula Arusha Technical College
  • Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties of Molecular and Ionic Clusters Existing in Vapours over Strontium Dichloride
    Sospeter Isambula, Assistant Lecturer Arusha Technical College
32 Anooja Jayaraj University of North Texas
44 Alexander Johnson University of Texas at El Paso
  • Self-Interaction Correction in F-Electron Systems <
    Alexander I. Johnson, Chandra Shahi, Mark R. Pederson
3 Magnoungou Julfrige Habib Josué Marien Ngouabi, Congo Brazzaville
  • Effect of the oxygen adsorption on magnetic structure of MnPd bilayer grown on Fe/MgO(001) substrate. Ab initio study.
90 Affan Kareem Federal University of Technology Akure
60 Kisung Kang University of Illinois at Urbana-Champaign
8 Jesse Kapeghian Arizona State University
21 Jinwoong Kim Rutgers Univ
  • A proposal for determination of polarity orientation in polar metals
    Sobhit Singh, Jinwoong Kim, Karin M. Rabe, and David Vanderbilt Department of Physics & Astronomy, Rutgers University, Piscataway, NJ, USA
12 Tim Kowalczyk Western Washington University
23 Aditi Krishnapriyan Lawrence Berkeley National Laboratory/UC Berkeley
  • Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks
73 Caroline Kwawu Kwame Nkrumah University of Science and Technology
  • Lignin valorization on Bimetallic surfaces of Cu: A DFT Studies
53 Harry LaBollita Arizona State University
  • Electronic structure of higher-order layered nickelates: La$_{n+1}$Ni$_{n}$O$_{2n+2}$ ($n = 4 - 6$)
43 Peter Lasode University of Texas at El Paso
49 Chenxing Luo Columbia University
  • cij: A Python code for quasiharmonic thermoelasticity
    Chenxing Luo, Department of Applied Physics and Applied Mathematics, Columbia University, New York
87 Bernard M'Passi Mabiala
17 Neepa Maitra Rutgers University at Newark
47 Richard Martin Stanford University
36 Caroline McKeon UC Berkeley
1 Vladimiro Mujica Arizona State University; School of Molecular Sciences
  • Spin-Polarized Electron Transfer Processes in Biological Systems
20 Jonah Nagura International Centre for Theoretical Physics(ICTP)
  • Video introduction (mp4)
  • Thermoelectric properties of full-heusler Alloys: Effects of doping
    Bamidele Adetunji (Bells University, Abeokuta Nigeria), Lidia Gomes (University of Illinois at Urbana-Champaign), Jonah Nagura (International Centre for Theoretical Physics), Adebayo Gboyega (Federal University of Agriculture Abeokuta), Elif Ertekin (University of Illinois at Urbana-Champaign)
64 Preslie Sala NIANGA OBAMBI Faculty of Sciences and Technologies
69 Christian Aimé Njeumen University of Yaounde 1 - Faculty of Science - Department of Physics
88 Oluwakemi Odeyemi Joseph Ayo Babalola University, Ikeji Arakejis
  • Effect of Sr - Transition Metal Substitution on Electronic and Mechanical Properties of Mg2Si: First Principles Calculations
    A. S. Olayinka , O. E. Odeyemi, T. C. Olayinka and O.M. Odeyemi. 1. Edo University, Uzairue, Edo State, Nigeria 2. University of Benin, Benin city, Nigeria. 3. Samuel Adegboyega University, Ogwa, Nigeria. 4. Joseph Ayo Babalola, Ikeji Arakeji, Nigeria
62 Emmanuel Olawale University of Ilorin, Nigeria
82 Akinola Olayinka Edo State University Uzairue
26 Tiffany Olivera Rutgers University-Newark
74 Olugbenga OSHAKUADE University of Ibadan, Ibadan, Nigeria.
  • Video introduction (YouTube)
  • On the Determination of the Quantum Capacitance of Metal-Doped Graphene
    O. M. Oshakuade - Department of Physics, University of Ibadan, Ibadan, Nigeria
40 Mark Pederson University of Texas at El Paso
35 DAS PEMMARAJU SLAC National Accelerator Laboratory
39 Elizabeth Peterson UC Berkeley / Lawrence Berkeley National Laboratory
  • Video introduction (mp4)
    Additional information: https://commons.lbl.gov/display/neatongroup/Home
59 Warren Pickett University of California Davis
57 Yuan Ping University of California Santa Cruz
  • Exciton and Spin Dynamics in Two-Dimensional Materials for Quantum Information
    Yuan Ping, University of California, Santa Cruz, CA
6 Yundi Quan UF
  • Superconductivity of Three Binary Hydride Families
15 John Rehr University of Washington
14 Brenda Rubenstein Brown University
  • Correlation in 2D Materials: Magnetism, Proximity Effects, and Reactivity Through the Lens of Quantum Monte Carlo
    Brenda Rubenstein, Daniel Staros, Gopal Iyer, and Leonard Sprague, Brown University Department of Chemistry
65 Amisi Safari Institut Supérieur Pédagogique de Bukavu (ISP/Bukavu)
19 Pratik Sahu University of Missouri, Columbia
  • Effect of strain on the orbital and spin Hall conductivity in the 2D transition metal dichalcogenides
    Pratik Sahi and S. Satpathy, Department of Physics, University of Missouri, Columbia, MO, USA
18 Sashi Satpathy University of Missouri
  • Effect of strain on the orbital and spin Hall conductivity in the 2D transition metal dichalcogenides
    Additonal information: Some recent papers: 1. S. Bhowal and S. Satpathy, Intrinsic Orbital Moment and Prediction of a Large Orbital Hall Effect in the 2D Transition Metal Dichalcogenides, Phys. Rev. B 101, 121112 (R) (2020) 2. S. Bhowal and S. Satpathy, Orbital gyrotropic magneto-electric effect and its strain engineering in monolayer NbX2, Phys. Rev. B 102, 201403 (R) (2020) 3. P. Sahu, S. Bhowal, and S. Satpathy, Effect of Inversion Symmetry Breaking on the Orbital Hall effect: A Model Study, Phys. Rev. B 103, 085113 (2021)
5 Richard Scalettar University of California, Davis
  • Impact of Quenched Disorder on the Holstein Model (pdf)
    Bo Xiao, Natanael Costa, Ehsan Khatami, George Batrouni, Richard Scalettar
  • Quantum Monte Carlo Simulations of Interacting Electron Phonon Systems
    Richard Scalettar, Department of Physics and Astronomy, University of California Davis
2 Andre Schleife University of Illinois at Urbana-Champaign
  • Electron and ion dynamics in materials due to particle radiation and optical excitation
    Andre Schleife, UIUC
84 James Sifuna The Catholic University of Eastern Africa
  • Charged Domain Walls in Ferroelectric Thin Films
    James Sifuna, The Catholic University of Eastern Africa.
50 Yang Sun Columbia University
  • Fe-rich FeO compounds under Earth's core pressure
76 Xiuping Tao Winston-Salem State University
27 Surya Timilsina University de Montreal
68 Edward Tindibale Egerton University- Kenya
33 Mehmet Topsakal Brookhaven National Laboratory
  • High-energy, high-resolution X-ray diffraction capabilities at 28ID-2 beamline of NSLS-II and how to access to them.
    Mehmet Topsakal, Nuclear Science and Technologies Department, Brookhaven National Laboratory, Upton, New York.
75 Peter Ufondu The University of Texas at El Paso
13 Prateek Vaish Brown University
4 David Vanderbilt Rutgers University
  • Video introduction (mp4)
  • Title TBA
  • Additional information:
    http://www.physics.rutgers.edu/~dhv
31 John Vinson National Institute of Standards and Technology
  • Video introduction (mp4)
  • Calculating Optical and X-ray Spectra using the Bethe-Salpeter Equation Method
    John Vinson, National Institute of Standards and Technology
7 Lucas Wagner University of Illinois at Urbana-Champaign
  • Video introduction (mp4)
  • Excited states and effective models from first principles quantum Monte Carlo calculations
28 Lauren Walters Northwestern Univ
11 Cai-Zhuang Wang Ames Laboratory
  • First-principles calculation of correlated materials based on Gutzwiller many-body wave functions
67 Renata Wentzcovitch Columbia University
83 Richard Aranud YOSSA KAMSI University of Yaounde 1
58 Qi Zhang Columbia University in the City of New York
  • express: nonstop calculations with Quantum ESPRESSO felif
    Qi Zhang (Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY), Renata Wentzcovitch (Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY; Department of Earth and Environmental Sciences, Columbia University, New York, NY; Lamont-Doherty Earth Observatory, Columbia University, Palisades, NY)
  • Additional information:
    Here is our group webpage: http://mineralscloud.com/ Here is our GitHub organization: https://github.com/MineralsCloud
63 Zhen Zhang Columbia University
  • Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions

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