Wednesday, March 8, 2023
3:00PM - 3:36PM
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Q59.00001: Effects of strong electron-electron correlations and memory in materials and time-dependent density-functional theory: recent progress and challenges
Invited Speaker:
Volodymyr Turkowski
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Wednesday, March 8, 2023
3:36PM - 3:48PM
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Q59.00002: Photoexcitations and optical response of carrier-doped monolayer transition metal dichalcogenides and heterostructures from first principles
Aurelie Champagne, Jonah B Haber, Supavit Pokawanvit, Olugbenga M Adeniran, Zhenfei Liu, Diana Y Qiu, Felipe H da Jornada, Jeffrey B Neaton
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Wednesday, March 8, 2023
3:48PM - 4:00PM
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Q59.00003: Giant bulk photovoltaic effect driven by the wall-to-wall charge shift in WS2 nanotubes
Bumseop Kim, Noejung Park, Jeongwoo Kim
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Wednesday, March 8, 2023
4:00PM - 4:12PM
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Q59.00004: Transferability of Screened Range-Separated Hybrid Functionals for Layered Materials
Maria Camarasa Gomez, Ashwin Ramasubramaniam, Jeffrey B Neaton, Leeor Kronik
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Wednesday, March 8, 2023
4:12PM - 4:24PM
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Q59.00005: Accurate band gaps and optical spectra of halides and oxides from a non-empirical, localization based optimal tuning of a screened range-separated hybrid functional
Guy Ohad, Stephen E Gant, Dahvyd Wing, Jonah B Haber, Maria Camarasa Gomez, Ayala V Cohen, Francisca Sagredo, Ashwin Ramasubramaniam, Marina R Filip, Jeffery B Neaton, Leeor Kronik
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Wednesday, March 8, 2023
4:24PM - 4:36PM
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Q59.00006: Investigation of inverse photoemission and field-assisted radiative electron capture in semiconductor nanoparticles
Arindam Chakraborty, Nicole Spanadda, Kevin Mesta
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Wednesday, March 8, 2023
4:36PM - 4:48PM
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Q59.00007: Photoluminescence and DFT simulation of conductivity of the p-type doped and charge-injected cis-polyacetylene of Cis-Polyacetylene Semiconductor Material
KAMRUN NAHAR KEYA, Wenjie Xia, Dmitri Kilin
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Wednesday, March 8, 2023
4:48PM - 5:00PM
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Q59.00008: Optical properties of anisotropic CdSe nanocrystals from first principles
Erick I Hernandez Alvarez, Xiangrui Deng, Andrew M Smith, Andre Schleife
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Wednesday, March 8, 2023
5:00PM - 5:12PM
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Q59.00009: Understanding the effect of ligand exchange in CdS quantum dots from many-body perturbation theory
Sandip Aryal, Joseph Frimpong, Zhenfei Liu
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Wednesday, March 8, 2023
5:12PM - 5:24PM
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Q59.00010: Effect of Polaron Formation on Carrier Transport Properties of Transition Metal Oxides
Andrew Grieder, Mingpeng Chen, Tyler J Smart, Kiley Mayford, Samuel Mcnair, Anica Pinongcos, Sam Eisenberg, Frank G Bridges, Yat Li, Yuan Ping
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Wednesday, March 8, 2023
5:24PM - 5:36PM
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Q59.00011: Towards accurate excitation energies in supramolecular systems: combining T-CDFT and fragments in the BigDFT code
Martina Stella, Luigi Genovese, William Dawson, Laura Ratcliff
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Wednesday, March 8, 2023
5:36PM - 5:48PM
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Q59.00012: Predictions of Plasmonic Hot Carrier Energies Using Machine Learning
Adela Habib, Ben T Nebgen, Nicholas E Lubbers, Sergei Tretiak
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Wednesday, March 8, 2023
5:48PM - 6:00PM
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Q59.00013: Role of oxygen vacancy in α-Al2O3 near-surface: A first-principles based approach to study the hydration of surface
Vijaya Begum-Hudde, Barbara Jones, Andre Schleife
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