Friday, March 19, 2021
11:30AM - 11:42AM
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Y21.00001: Solid Calculations with Meta-GGA Accuracy at Little more than GGA Cost
Daniel Mejia-Rodriguez, Samuel Trickey
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Friday, March 19, 2021
11:42AM - 11:54AM
Live
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Y21.00002: Variational optimization of Pauli potentials for orbital-free density functional theory.
Bishal Thapa, Antonio C Cancio
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Friday, March 19, 2021
11:54AM - 12:06PM
Live
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Y21.00003: Self-interaction errors in first-row transition metal molecular adsorption energies
Kushantha Withanage, Kamal Sharkas, Juan E Peralta, Koblar Alan Jackson
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Friday, March 19, 2021
12:06PM - 12:18PM
Live
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Y21.00004: Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods.
Peter Ufondu, Jorge A Vargas, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope
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Friday, March 19, 2021
12:18PM - 12:30PM
Live
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Y21.00005: On the importance of consistency between Hubbard parameters and projection manifolds in Hubbard-corrected density-functional theory
Iurii Timrov, Nicola Marzari
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Friday, March 19, 2021
12:30PM - 12:42PM
Live
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Y21.00006: Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
Maituo Yu, Shuyang Yang, Chunzhi Wu, Noa Marom
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Friday, March 19, 2021
12:42PM - 12:54PM
Live
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Y21.00007: A linear-response approach for first-principles Hund's J parameters: insights, oxides, and self-consistency
David O'Regan, Okan K. Orhan, Edward Linscott, Glenn Moynihan, Gilberto Teobaldi
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Friday, March 19, 2021
12:54PM - 1:06PM
Live
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Y21.00008: Intra- and Inter-chain Pair Correlation Functions of Polymeric Fluids: A Comparison of Self-Consistent Polymer Reference Interaction Site Model and Polymer Density-Functional Theories
Yan Wang, Jiawei Zhang, Suyu Wang, Jianzhong Wu, Qiang Wang
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Friday, March 19, 2021
1:06PM - 1:18PM
Live
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Y21.00009: Phosphorene and Silicene Nanodevices for DNA Sequencing: Ab Initio Studies
Matthew B. Henry, Mukesh Tumbapo, Benjamin Tayo
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Friday, March 19, 2021
1:18PM - 1:30PM
Live
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Y21.00010: Visualizing orbital free models of the kinetic energy density in semiconductors
Brielle Shope, Antonio C Cancio
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Friday, March 19, 2021
1:30PM - 1:42PM
Live
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Y21.00011: Study of electron-transfer reactions using the oxidation-state constrained density functional theory (OS-CDFT) method
Patrick Sit, Calvin Ku
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Friday, March 19, 2021
1:42PM - 1:54PM
Live
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Y21.00012: Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters
Kamal Wagle, Biswajit Santra, Puskar Bhattarai, Chandra Shahi, John Perdew
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Friday, March 19, 2021
1:54PM - 2:06PM
Live
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Y21.00013: First-Principle Studies of Silicene Nanostructures for DNA Base Detection
Mukesh Tumbapo, Benjamin Tayo
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Friday, March 19, 2021
2:06PM - 2:18PM
Live
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Y21.00014: Applying connectivity twist averaging to quantum Monte Carlo and real solids
Tina Mihm, William Van Benschoten, Sai Kumar Ramadugu, Andreas Grueneis, James Shepherd
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Friday, March 19, 2021
2:18PM - 2:30PM
On Demand
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Y21.00015: A Unified Framework for Polymer Density-Functional Theories and Some Numerical Issues with Their Applications to Tangent Hard-Sphere Chains
Jiawei Zhang, Baohui Li, Jianzhong Wu, Qiang Wang
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