Tuesday, March 16, 2021
3:00PM - 3:12PM
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J20.00001: Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding
Daniel Graham, Xuelan Wen, Dhabih Chulhai, Jason Goodpaster
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Tuesday, March 16, 2021
3:12PM - 3:24PM
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J20.00002: Accurate and numerically efficient r2SCAN meta-generalized gradient approximation
James Furness, Aaron Kaplan, Jinliang Ning, John Perdew, Jianwei Sun
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Tuesday, March 16, 2021
3:24PM - 3:36PM
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J20.00003: Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles
Felix Antoine Goudreault, Samuel Ponce, Feliciano Giustino, Michel Cote
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Tuesday, March 16, 2021
3:36PM - 3:48PM
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J20.00004: Assessing the sensitivity of electron momentum densities and Fermi surfaces to different exchange-correlation approximations.
Eddie Harris-Lee, Alyn David Neil James, Stephen B Dugdale
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Tuesday, March 16, 2021
3:48PM - 4:00PM
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J20.00005: Recent developments in PyProcar: A Python library for electronic structure pre/post-processing
Uthpala Herath, Pedram Tavadze, He Xu, Eric Bousquet, Sobhit Singh, Reese Boucher, Logan Lang, Freddy Farah, Francisco Muñoz, Aldo H Romero
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Tuesday, March 16, 2021
4:00PM - 4:12PM
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J20.00006: Embedded cluster density approximation for exchange-correlation energy
Chen Huang
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Tuesday, March 16, 2021
4:12PM - 4:24PM
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J20.00007: Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations
Eli Kraisler
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Tuesday, March 16, 2021
4:24PM - 4:36PM
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J20.00008: The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions
Koblar Jackson, Juan E Peralta, Kushantha Withanage, Alexander Johnson, Tunna Baruah, Dimitrios A Papaconstantopoulos, John Perdew, Mark Pederson
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Tuesday, March 16, 2021
4:36PM - 4:48PM
Live
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J20.00009: Self-Interaction Correction in F-Electron Systems
Alexander Johnson, Chandra Shahi, Mark Pederson
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Tuesday, March 16, 2021
4:48PM - 5:00PM
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J20.00010: Laplacian-level meta-GGA for the exchange-correlation energies of metals
Aaron Kaplan, John Perdew
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Tuesday, March 16, 2021
5:00PM - 5:12PM
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J20.00011: Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals
Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson, Kyungwha Park
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Tuesday, March 16, 2021
5:12PM - 5:24PM
Live
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J20.00012: Analysis of Finite-Temperature Thomas-Fermi Theory in One Dimension
John Kozlowski, Natali Fisher, Aurora Pribram-Jones, Kieron Burke
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Tuesday, March 16, 2021
5:24PM - 5:36PM
Live
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J20.00013: Accurate molecular geometries in complex excited-state potential energy surfaces with optimally-tuned range-separated hybrids
Bernhard Kretz, David Egger
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Tuesday, March 16, 2021
5:36PM - 5:48PM
Live
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J20.00014: DFT Studies of Phosphorene Nanostructures for DNA Sequencing
Matthew B. Henry, Benjamin Tayo
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Tuesday, March 16, 2021
5:48PM - 6:00PM
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J20.00015: An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning, James Furness, Jianwei Sun
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