Tuesday, March 5, 2024
11:30AM - 12:06PM
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G39.00001: Density functionals for high-throughput materials discovery
Invited Speaker:
Aaron D Kaplan
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Tuesday, March 5, 2024
12:06PM - 12:18PM
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G39.00002: Revisiting NaNbO3 structural phase diagram through first principles studies
Jorge D Vega Bazantes, Ruiqi Zhang, Yali Yang, Laurent Bellaiche, Jianwei Sun
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Tuesday, March 5, 2024
12:18PM - 12:30PM
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G39.00003: First-principles phase diagram of an interacting ionic chain
Jamin D Kidd, Ruiqi Zhang, Jianwei Sun, Shaokai Jian
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Tuesday, March 5, 2024
12:30PM - 12:42PM
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G39.00004: Advanced density functional approximations on 1T-TiSe2 with charge density wave
Li Yin, Hong Tang, Adrienn Ruzsinszky
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Tuesday, March 5, 2024
12:42PM - 12:54PM
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G39.00005: Extending QEDFT electron-photon exchange-correlation functionals for materials
Leonardo dos Anjos Cunha, Johannes Flick, Angel Rubio
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Tuesday, March 5, 2024
12:54PM - 1:06PM
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G39.00006: Boron-based Super-electrophiles as Metal-Free Catalysts
Mehmet Emin E Kilic, Purusottam Jena
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Tuesday, March 5, 2024
1:06PM - 1:42PM
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G39.00007: Explorations and discoveries of complex materials with novel properties using advanced density functional theory
Invited Speaker:
Ruiqi Zhang
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Tuesday, March 5, 2024
1:42PM - 1:54PM
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G39.00008: Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular Dynamics
Renxi Liu, Mohan Chen
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Tuesday, March 5, 2024
1:54PM - 2:06PM
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G39.00009: Machine Learning of Density Functionals for Accurate, Large-Scale Materials Simulations
Kyle Bystrom, Stefano Falletta, Boris Kozinsky
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Tuesday, March 5, 2024
2:06PM - 2:18PM
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G39.00010: Computational Studies on a Metal Organic Coordination network: a potential multi qubit-platform
Maria C Urdaniz, Dominik Lungerich, Dasom Choi, Serim Jeon, Stefano Reale, Massine Kelai, Caroline Hommel, Lukas Spree, Fabio Donati, Luciano Colazzo, Christoph Wolf
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Tuesday, March 5, 2024
2:18PM - 2:30PM
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G39.00011: Finite difference interpolation for accurate forces in real-space pseudopotential density functional theory
Deena Roller, Andrew M Rappe, Leeor Kronik, Olle Hellman
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