ES22 Posters

Virtual Presentations (via Zoom)


1. Adebambo, Paul - Federal University of Agriculture
(virtual poster) 
Assessing the thermoelectric properties of PdScBi half-Heusler alloy

2. Adhikary, Souren - Indian Institute of Science Education and Research Tirupati, India
(virtual poster) 
Antiferromagnetic spin ordering in two-dimensional honeycomb lattice of SiP3

3. Ayoola, Adeolu - University of Ibadan Nigeria
(virtual poster) 
Formulation of a New Exchange-Correlation Functional for Better Band Gaps in Density Functional Theory

4. Balwade, Mahesh - Indian Institute of Technology   
(virtual poster) 
Theoretical study of the electronic sructure of Sn4Ge using first principles

5. Bujdák, Radovan - Slovak University of Technology in Bratislava
(virtual poster) 
Exploring new phases in Ni-O binary system from ab initio

6. Cogollo, Beatriz - University of Cartagena
(virtual poster) 
Search for atomic structures by ab initio methods and evolutionary algorithms for monatomic systems under hydrostatic pressure

7. Del Grande, Rafael - University of California, Merced
(virtual poster) 
Excited-state forces in organic metal halide perovskites from GW/BSE calculations

8. Edossa, Teshome Gerbaba - Wachemo University, Hosanna, Ethiopia
(virtual poster) 
Study of Electronic, Structural and Optical properties of Cadmium Sulfide (CdS) in Zinc-Blende and Wurtizite phase using DFT and DFT+U

9. Fabušová, Diana - Slovak University of Technology in Bratislava
(virtual poster) 
Ab Initio Study of Impact of Pressure and Temperature on Stability and Polymorphism of PdO2

10. Fankam Fankam Jean Baptiste - University of Yaounde 1, Cameroon   
(virtual poster) 
Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5‑dibromo‑2, 7dinitro‑ fluorescein

11. Karmakar, Sreejani - Indian Institute of Science Education and Research, Tirupati
(virtual poster)
Hybrid DFT Based Prediction of a New Photocatalyst: g − B3C2N3

12. Lisesivdin, Sefer Bora - Gazi University
(virtual poster)
gpaw-tools: UI/GUI scripts for GPAW software

13. Mukherjee, Arpita - SRM Institute of Science and Technology
(virtual poster)
A First Principle study on structural, electronic and magnetic properties of bilayer T-VSe2(001)/Co heterostructureA First Principle study on structural, electronic and magnetic properties of bilayer T-VSe2(001)/Co heterostructure

14. Ovčar, Juraj - Ruđer Bošković Institute, Zagreb, Croatia
(Note: in-person and virtual poster)
An Insight into Halide Ordering in Mixed-Halide 2D Perovskites via Global Structure Optimization

15. Petras, Hayley - University of Iowa
(virtual poster)
Diatomic potential energy surfaces and the effect of temperature

16. Ping, Yuan - University of California, Santa Cruz
(virtual poster)
First-Principles Many-Body Theory and Quantum Dynamics for Materials in Quantum Information Science

17. James J. Shepherd - University of Iowa
(virtual poster)
A piecewise propagator for stochastic simulations of electrons with finite temperature

18. Tokar, Kamil - Trnava Slovak University of Technology in Bratislava
(virtual poster)
Charge ordering mechanism in silver difluoride from first principles

19. Ganesh, Panchapakesan - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
(virtual poster)
Harnessing Electron Correlations and Anharmonicity for Energy Efficient Computing

 

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In-person presentations (Davis Hall Auditorium)


1. Afrassa, Mesfin Asfaw  - Adama Science and Technology University 
(in-person and virtual poster)
First principle study on the effect of Mn substitution in NaFeAs

2. Anderson, Tyler - Cornell University
(in-person and virtual poster)
Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

3. Asres, Georgies Alene - Addis Ababa Institute of Technology
(in-person and virtual poster)
Tuning the electronic structure of Janus WSSe-ZnO heterostructures from first-principles

4. Bonini, John - Flatiron Institute
(in-person and virtual poster)
Chiral phonons from broken time reversal symmetry in CrI3

5. Chen, Siyuan - College of William & Mary
(in-person and virtual poster)  
Accurate structural optimizations in solids with auxiliary-field quantum Monte Carlo

6. Choudhary, Kamal - National Institute of Standards and Technology
(in-person and virtual poster)
Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning

7. Eskridge, Brandon - College of William and Mary
(in-person and virtual poster)
Ab Initio Treatment of Molecular Magnets using Auxiliary-field quantum Monte Carlo (AFQMC)

8. Gao, Siyu - Carnegie Mellon University
(in-person and virtual poster)
Data Driven Discovery of Singlet Fission Materials 

9. Georgescu, Alexandru Bogdan - Northwestern University
(in-person and virtual poster)
Machine Learning Assisted Quantum Materials Discovery: Metal-Insulator Transition Compounds

10. Haile, Asnake - Assosa University   
(in-person and virtual poster)
The role of nitrogen and sulfur dual coordination of cobalt in Co-N4‚àíxSx/C single atom catalysts in the oxygen reduction reaction

11. Hurtado, Adrian - Stony Brook University
(in-person and virtual poster)
The fast and accurate calculation of frequency-dependent response properties using a multiresolution adaptive numerical solver at the basis set limit 

12. Jardine, Malcolm - University of Pittsburgh 
(in-person and virtual poster)
Electronic structure of the InSb/CdTe/αSn interface: using CdTe as a barrier using DFT

13. Jayaraj, Anooja - University of North Texas  
(in-person and virtual poster)
Electronic Transport Properties in PAOFLOW 2.0

14. Jiang, Xuance, Stony Brook University
(in-person and virtual poster)
Uncovering the Structural Characteristics of the Combinatorial Zinc Titanate Thin Film using Multimodal Modeling

15. Jin, Zheting - Yale University
(in-person and virtual poster)
Bond-dependent slave-particle cluster theory based on density matrix expansion

16. Kim, Yong-Hoon - Korea Advanced Institute of Science and Technology (KAIST)
(in-person and virtual poster)
Introducing Multi-Space DFT for Nonequilibrium Quantum Transport Calculations

17. Lopez-Morales, Gabriel I - City University of New York
(in-person and virtual poster)
Density functional theory and quantum embedding studies of Er3+ in WS2

18. Luo, Chenxing - Columbia University
(in-person and virtual poster)
Ab initio calculation of third-order elastic constants

19. Magero, Denis - Alupe University College
(in-person and virtual poster)
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

20. Mandal, Subhasish - Rutgers University  
(in-person and virtual poster)
Building a beyond-DFT database of spectral functions for correlated materials

21. Mekonnen, Yedilfana - Addis Ababa University
(in-person and virtual poster)
Theoretical Studies of Charge Transport in Rechargeable Batteries: Lithium-ion and Metal-air Batteries

22. Meng, Fanchen - Brookhaven National Laboratory
(in-person and virtual poster)
Multi-code Benchmark on Ti K-edge X-ray Absorption Spectra of Ti-O Compounds

23. Mihm, Tina N - Chemistry, University of Iowa
(in-person and virtual poster)
Using the transition structure factor to reach the thermodynamic limit faster in periodic coupled cluster theory

24. Moayedpour, Saeed - Carnegie Mellon University
(in-person and virtual poster)
Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre

25. Modine, N.A. - Sandia National Laboratories
(in-person and virtual poster)
A machine learning surrogate for density functional theory based on the local density of states

26. Nkala, Gugulethu C. - University of the Witwatersrand
(in-person and virtual poster)
On the average, atomic and electronic structure of NASICON-type Li1.3Al0.25Dy0.05Ti1.7(PO4)3 (LADTP)

27. Oshakuade, Olugbenga - University of Ibadan, Ibadan, Nigeria
(in-person and virtual poster)
Effects of pressure on the electronic properties of KSnX3 (X=Cl,Br,I) perovskites

28. Popoola, Adewumi - Federal University of Technology Akure
(in-person and virtual poster)
The Effect of Chromium in Ytterbium Monoxide towards Spintronics Application

29. Qu, Jianzhou - Columbia University
(in-person and virtual poster)
Understanding Silica Coatings on the Platinum Surface via Calculated Pourbaix diagram from First Principles

30. Mark Kamper Svendsen - Technical University of Denmark
(in-person and virtual poster)
Momentum-Dependent Oscillator Strength Crossover of Excitons and Plasmons in Two-Dimensional PtSe2

31. Tang, Fujie - Temple University
(in-person and virtual poster)
Many-body effects in the X-ray absorption spectra of liquid water

32. Wan, Tianqi, Columbia University
(in-person and virtual poster)
Spin State and Structural Stability of Ferropericlase up to 30 Mbar

33. Wang, Hongjin - Columbia University
(in-person and virtual poster)
pgm: A Python package for free energy calculation

34. Wen Wen - Carnegie Mellon University   
(in-person and virtual poster)
Genarris 4.0: Random Structure Generator for Organic/inorganic Interfaces

35. Xu, Jianhang - University of North Carolina at Chapel Hill
(in-person and virtual poster)
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations

36. Zhang, Qi, Columbia University
(in-person and virtual poster)
A systematic DFT study of thermal properties of several minerals using ab initio workflows

37. Zhang, Zhen - Columbia University
(in-person and virtual poster)
Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO3

38. Zhuang, Jingyi - Columbia University, Lamont-Doherty Earth Observatory, Palisades  
(in-person and virtual poster)
Spin crossover in ferropericlase: beyond ideal solid solution model

39. Zhuang, Jingyi - Columbia University, Lamont-Doherty Earth Observatory, Palisades     
(in-person and virtual poster)
The post-perovskite transition in Fe- and Al-bearing bridgmanite

40. Kayahan Saritas, Yale University
Magnetic anisotropy densities through second order perturbation theory