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Electronic Structure Workshop: virtual poster session

Back to Virtual Electronic Structure Workshop

3 June 2020

Click on the poster title to view the abstract. During the poster session, click the Zoom link to speak to the presenter. If a video or slides link is present, you can also look at that. The Zoom links all have a password set, as stated in the emails to all registered participants. Note that for those presenters using free Zoom accounts, the meeting may end after 40 minutes, in which case the presenter will restart it, and you can rejoin with the same link. Some presenters have not been able to create Zoom accounts/meetings, in which case they may join the open networking sessions listed at the end of each poster session.

Poster Session I: 10:30 am-11:30 am PDT (17:30-18:30 GMT)

Name Institution Poster Title Zoom Link Video/Slides
Bradford Barker University of California, Merced, USA

The Spin-Flip Bethe-Salpeter Equation approach, and applications to molecules and defects in solids

Beatriz Cogollo Universidad de Cartagena, Colombia

Redefining the phase diagram of carbon dioxide within the quasi-harmonic approximation

Zoom video
Mihir Ranjan Sahoo Indian Institute of Technology Bhubaneswar, India

Magnetic Phase transition of Mn dimer on graphene doped h-BN through external electric field

Deepa Sharma Deenbandhu Choturam University of Science and Technology, Murthal India

Raman Spectra of conjugated singlewalled carbon nanotube dimer

Kalyani Chordiya

ELI-ALPS, Hungary

Insights on photo-ionization of Uracil and its tautomers: Using Non-Dyson ADC(3) approach

Zoom video
Mesfin Diro Chaka Addis Ababa University, Ethiopia

Geometric deep learning integration with DFT for electronics structure calculations

Enrique Guerrero University of California, Merced, USA

Computational generation of voids in a-Si and a-Si:H by cavitation at low density

Zoom slides
Tsigie Adane Addis Ababa University, Ethiopia

Electronic Structure and Optical Properties of Two-Dimensional van der Waals Heterostructures of Janus TMD with WS2 monolayer for photovoltaic device: First Principle study

Jean Baptiste Fankam Fankam University of Yaounde I, Cameroon

Study of Electronic Structure, Optoelectronics, Linear and Nonlinear Optical Properties and chemical descriptors of 4, 5-dibromo-2, 7dinitro- fluorescein and 2,7-dibromo-4,7- dinitro- fluorescein in Gas Phase and Solvent media Using Ab Initio and DFT Methods

Uthpala Herath West Virginia University, USA

PyProcar: A Python library for electronic structure pre/post-processing

Zoom video
Md. Mehdi Masud University of California, Merced, USA

Optical Effects of Extreme Pressure on Silicon

Chandler Bennett Oak Ridge National Laboratory, USA

Origin of Metal–Insulator Transition of n-doped ABO3 Perovskite Metals 

Bernard Donfack University of Dschang, Cameroon

Effects of temperature, magnetic field and spin orbit interaction on properties of magnetopolaron in RbCl quantum well 

Zoom poster
Amisi Safari

Institut Supérieur Pédagogique de Bukavu/DR Congo

First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

Ezekiel Oyeniyi University of Ibadan, Nigeria

Efficient determination of excitation energies and absorption spectra of nanoclusters

Perpetua Chemaoi Kabarak University, Kenya

Electronic structure properties of tin halides perovskite

Zoom slides
Rene Costa

Nelson Mandela African Institution of Science and Technology-(NM-AIST), Tanzania

Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards DSSCs application

Zoom videoslides
Laura Weiler University of Iowa, USA

Frozen core coupled cluster calculations on finite electron gases

Zoom videoslides
Meriem Bouhbou Université Hassan II de Casablanca, Morocco

Magnetic and electronic studies of substituted selenospinel

Zoom poster
Li, Chantis, Xu, Kancharla Physical Review journals Meet the Physical Review editors Zoom  
- - Open session for virtual networking Zoom  


Poster Session II: 11:30 am-12:30 pm PDT (18:30-19:30 GMT)

Name Institution Poster Title Zoom Link Video/Slides
Abhisek Ghosal

Indian Institute of Science Education and Research, Kolkata, India

A self-consistent systematic optimization of range-separated hybrid functionals from first principle 

Zoom video
Nabaraj Pokhrel University of California, Merced, USA

Ferroelectric switching in Aurivillius phase oxides from first principles

Seyfan Kelil Addis Ababa University, Ethiopia

The Effect of Spatial Disorder on Charge Transport in Disordered Organic Semiconductors: Monte Carlo Simulation

Edward Tindibale Egerton University, Kenya

Investigation of Ion Migration in Methyl ammonium Lead Iodide Perovskites by Molecular Dynamics

Vianney Tuyikeze

HASSAN II University of Casablanca, Morocco

Ab initio study of structural, electronic and optical properties of the perovskite CeFeO3 compound    
Jonah Nagura

University of Ibadan, Ibadan, Nigeria

GW Quasiparticle bandgaps of CsCdCl3 perovskites

Zoom slides
Xiaoxiong Liu University of Zurich, Switzerland

Wannier Interpolation of the Covariant Derivative of Berry Curvature and Orbital Moment



Paul Adebambo

Federal University of Agriculture Abeokuta, Nigeria

Revealing the structural, electronic, elastic and thermoelectric properties of PtTiSn and PdLaBi transition metal alloys: A first-principles approach

Zoom video
Sara Abdelazeem Hassan Abass

University of Khartoum, Sudan

Density Functional Theory investigation of H2Ti3O7 and Na2Ti3O7 for Energy Applications

Rijan Karkee University of California, Merced, USA

Structural studies of Ni-doped MoS2 monolayers and polytypes using density functional theory

Teshome Gerbaba Edossa Wollega University, Ethiopia

Study Of Electronic and Structural Properties of CdS in zinc-blend and Wurtizite Phase using DFT and DFT+U.

Md. Mozahar Ali BRAC University, Bangladesh A theoretical study on physical properties of Ti2InB2 belonging to a new 212 sub-family of MAX phases Zoom videoslides
Hayley Petras University of Iowa, USA

Applying fully quantum embedded full configuration interaction quantum Monte Carlo to bond dissociation

Zoom videoslides
Kisung Kang

University of Illinois at Urbana-Champaign, USA

First-Principles Study of Magnetocrystalline Anisotropy in Antiferromagnetic Fe2As

Zoom videoslides
Juha Tiihonen

Oak Ridge National Laboratory, USA

Towards Quantum Monte Carlo forces of heavier ions

Zoom slides
Sobhit Singh Rutgers University, USA

Determination of polarity orientation in polar metals via nonlinear Hall response

Zoom video
Tina Mihm University of Iowa, USA

Evaluating the convergence rate of the finite size effects in the thermodynamic limit of connectivity-twist-averaged coupled cluster calculations in the uniform electron gas

Zoom videoslides
Kuntal Talit University of California, Merced, USA

Stress effects on vibrational spectra of orthorhombic and tetragonal hybrid perovskites

- - Open session for virtual networking link