Monday, March 14, 2022
11:30AM - 12:06PM
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B48.00001: Towards a Realistic Description of H3O+ and OH- Transport through Confined Environments using Machine Learning and an Order-N Framework for Condensed-Phase Hybrid Density Functional Theory
Invited Speaker:
Robert A Distasio
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Monday, March 14, 2022
12:06PM - 12:18PM
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B48.00002: Fueling a Data-Driven Machine Learning Model for H3O+ and OH- Transport through Confined Aqueous Environments: A High-Throughput Order-N Framework for Condensed-Phase Hybrid Density Functional Theory at Work
Hsin-Yu Ko, Marcos F Calegari Andrade, Zachary M Sparrow, Brian G Ernst, Jalen A Harris, Robert A Distasio
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Monday, March 14, 2022
12:18PM - 12:30PM
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B48.00003: Optimization and performance of RMG DFT-based electronic structure software on exascale architectures
Emil Briggs, Wenchang Lu, Jerry Bernholc
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Monday, March 14, 2022
12:30PM - 12:42PM
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B48.00004: CPU-GPU optimization and performance of RMG linear-scaling module with optimally localized orbitals
Wenchang Lu, Emil Briggs, Jerry Bernholc
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Monday, March 14, 2022
12:42PM - 12:54PM
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B48.00005: Large-Scale Materials Science Codes Porting Strategies for Next Generation Exascale Architectures
Mauro Del Ben, Steven G Louie, Jack R Deslippe
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Monday, March 14, 2022
12:54PM - 1:06PM
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B48.00006: GPU-Acceleration of Large-Scale Full-Frequency GW Calculations
Victor Yu, Marco Govoni
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Monday, March 14, 2022
1:06PM - 1:18PM
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B48.00007: QMCPACK performance portability on NVIDIA and AMD GPUs
Ye Luo, Peter Doak, Paul Kent
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Monday, March 14, 2022
1:18PM - 1:30PM
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B48.00008: Using high accuracy many-body methods (QMC and sCI) to describe ground state and excited state properties of strongly correlated battery cathodes
Anouar Benali, kevin E gasperich, Tomas Rojas, Vijay R Singh, Pallab Barai, Anh T Ngo, Hyeondeok Shin
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Monday, March 14, 2022
1:30PM - 1:42PM
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B48.00009: Forces, stresses and related properties in solids by plane-wave auxiliary-field quantum Monte Carlo
Siyuan Chen, Fengjie Ma, Shiwei Zhang
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Monday, March 14, 2022
1:42PM - 1:54PM
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B48.00010: Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing
Brandon Eskridge, Henry Krakauer, Hao Shi, Shiwei Zhang
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Monday, March 14, 2022
1:54PM - 2:06PM
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B48.00011: Electronic structure calculations at finite temperature using the piecewise interaction picture density matrix quantum Monte Carlo approach
William Z Van Benschoten, James J Shepherd
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Monday, March 14, 2022
2:06PM - 2:18PM
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B48.00012: Rapid Generation of Optimal Generalized Monkhorst-Pack Grids
Yunzhe Wang, Pandu Wisesa, Adarsh Balasubramanian, Shyam Dwaraknath, Tim Mueller
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