Monday, March 6, 2023
8:00AM - 8:36AM
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A17.00001: Meta-generalized gradient approximations for quantum materials
Invited Speaker:
Adrienn Ruzsinszky
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Monday, March 6, 2023
8:36AM - 8:48AM
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A17.00002: Scaling up accurate density functional theory calculations with the embedded cluster density approximation
Chen Huang
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Monday, March 6, 2023
8:48AM - 9:00AM
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A17.00003: Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials
Dana O'Connor
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Monday, March 6, 2023
9:00AM - 9:12AM
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A17.00004: Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
John P. P Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi, Aaron D Kaplan, Duo Song, Eric J Bylaska
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Monday, March 6, 2023
9:12AM - 9:24AM
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A17.00005: Thermal and phase transition behavior of 2D quantum materials, enabled by machine-learned interatomic potentials
Juan M Marmolejo-Tejada, Salvador Barraza-Lopez, Martin A Mosquera
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Monday, March 6, 2023
9:24AM - 9:36AM
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A17.00006: Ab-initio Adaptive Density Embedding for Mesoscale Systems
Xuecheng Shao, Michele Pavanello
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Monday, March 6, 2023
9:36AM - 10:12AM
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A17.00007: Simulating Raman spectroscopy of doped 2D materials
Invited Speaker:
David A Strubbe
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Monday, March 6, 2023
10:12AM - 10:24AM
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A17.00008: Quasiparticle band structures of halide double perovskites using Wannier-localized optimally tuned screened range separated hybrid functionals
Francisca Sagredo, Stephen E Gant, Guy Ohad, Jonah B Haber, Marina R Filip, Leeor Kronik, Jeffrey B Neaton
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Monday, March 6, 2023
10:24AM - 10:36AM
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A17.00009: Explore semi-local non-interacting kinetic energy functional and non-additive non-interacting kinetic energy functional with neural network models
Yuming Shi, Adam Wasserman
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Monday, March 6, 2023
10:36AM - 10:48AM
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A17.00010: A van der Waals Density Functional for Molecular Crystals
Trevor Jenkins, Timo Thonhauser, Kristian Berland
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Monday, March 6, 2023
10:48AM - 11:00AM
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A17.00011: Machine learning modeling of the self-assembly of one-dimensional nanostructures from two-dimensional MoS2 monolayers with defect and strain engineering
Akram Ibrahim, Can Ataca
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