Wednesday, March 22, 2023
10:00AM - 10:12AM
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YY08.00001: High-Accuracy, High-Performance DFT Calculations on Exascale CPU-GPU Architectures with the RMG code
Emil Briggs, Wenchang Lu, Jerzy Bernholc
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Wednesday, March 22, 2023
10:12AM - 10:24AM
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YY08.00002: Nearly ab-initio MLFT applied to Kα XES of 3d transition metal oxides
Charles Cardot, Gerald Seidler, Joshua J Kas, Fernando D Vila, John J Rehr
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Wednesday, March 22, 2023
10:24AM - 10:36AM
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YY08.00003: All-electron plane-wave electronic structure calculations
Francois Gygi
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Wednesday, March 22, 2023
10:36AM - 10:48AM
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YY08.00004: Optimizing the Integration of Multireference Electronic Structure Methods with Non-Equilibrium Green's Functions
Erik P Hoy, Andrew Sand
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Wednesday, March 22, 2023
10:48AM - 11:00AM
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YY08.00005: Convergence of quantum transport calculations with respect to atomic basis sets: Application to graphene-based DNA sequencing
Jaeeun Kim, Han Seul Kim, Hyeonwoo Yeo, Seunghyun Yu, Yong-Hoon Kim
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Wednesday, March 22, 2023
11:00AM - 11:12AM
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YY08.00006: Automated Wannierizations
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
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Wednesday, March 22, 2023
11:12AM - 11:24AM
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YY08.00007: New Approach to Calculating Electronic Band Structure of Bi2Te3: Parametrized Tight-Binding Corrections to Density Functional Theory Wannier Hamiltonian
Shima Sharifi Najafabadi, Stephen B Fahy, Ivana Savic
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Wednesday, March 22, 2023
11:24AM - 11:36AM
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YY08.00008: Real-space Green's function approach for intrinsic losses in x-ray spectra
John J Rehr, Joshua J Kas
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Wednesday, March 22, 2023
11:36AM - 11:48AM
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YY08.00009: Unraveling the origin of chiroptical properties in 2D achiral-chiral hybrid lead perovskites from first-principles calculations
Pranab Sarker, Hao Li, Deyu Lu, Tao Wei, Qiuming Yu
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Wednesday, March 22, 2023
11:48AM - 12:00PM
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YY08.00010: Exploring gradient-approximated functionals for strongly coupled light-matter systems
Cankut Tasci, Johannes Flick
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