Monday, March 14, 2022
8:00AM - 8:12AM
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A48.00001: MOPAC and semiempirical models: past and future
Jonathan E Moussa
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Monday, March 14, 2022
8:12AM - 8:24AM
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A48.00002: Benchmark calculations of the energy spectrum and oscillator strengths of the beryllium atom
Sergiy Bubin
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Monday, March 14, 2022
8:24AM - 8:36AM
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A48.00003: In Situ Pseudopotentials: Calculating pseudopotentials using all-electron theory for solid
Chin Shen Ong, Kristofer Björnson, Vladislav Borisov, John M Wills, Mebarek Alouani, Oscar Grånäs, Patrik Thunström, Olle Eriksson
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Monday, March 14, 2022
8:36AM - 8:48AM
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A48.00004: Obtaining a faster convergence to the thermodynamic limit for metals using structure factor twist averaging
Tina N Mihm, Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grueneis, James J Shepherd
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Monday, March 14, 2022
8:48AM - 9:00AM
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A48.00005: Clifford boundary conditions for the study of periodic Coulomb systems
Jan A Berger, Stefano Evangelisti, Gian Luigi Bendazzoli, Véronique Brumas, Miguel Escobar Azor, Estefania Alves, Nicolas Tavernier
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Monday, March 14, 2022
9:00AM - 9:12AM
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A48.00006: Helical waves for self-consistent first principles calculations of chiral one-dimensional nanomaterials
Olivia E Liebman, Shivang Agarwal, Amartya S Banerjee
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Monday, March 14, 2022
9:12AM - 9:24AM
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A48.00007: A multipole approach for dielectric screening in metallic systems
Dario A Leon Valido, Claudia Cardoso, Daniele Varsano, Elisa Molinari, Andrea Ferretti
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Monday, March 14, 2022
9:24AM - 9:36AM
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A48.00008: Bond-dependent slave-particle cluster theory
Zheting Jin, Sohrab Ismail-Beigi
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Monday, March 14, 2022
9:36AM - 9:48AM
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A48.00009: Reduced density-matrix from the GW approximation
Fabien Bruneval, Mauricio Rodriguez-Mayorga, Marc Torrent, Patrick Rinke, Marc Dvorak
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Monday, March 14, 2022
9:48AM - 10:00AM
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A48.00010: Reduced-gradient analysis of van der Waals complexes
Trevor Jenkins, Kristian Berland, Timo Thonhauser
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Monday, March 14, 2022
10:00AM - 10:12AM
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A48.00011: Defect levels in doped silicon using Koopmans spectral functionals
Riccardo De Gennaro, Nicola Marzari, Nicola Colonna, Edward Linscott
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Monday, March 14, 2022
10:12AM - 10:24AM
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A48.00012: Accurate. Calculated, Electronic and Transport Properties of Zinc Blende Indium Arsenide (zb-InAs)
Yuriy Malozovsky, Yacouba I Diakite, Cheick Oumar Bamba, Lashounda Franklin, Diola Bagayoko
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Monday, March 14, 2022
10:24AM - 10:36AM
Withdrawn
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A48.00013: Tailoring Electronic Properties of Bi2Te3 with Parametrized Tight-Binding Corrections to Density Functional Theory Wannier Matrix Elements
Shima Sharifi Najafabadi, Stephen Fahy, Ivana Savic
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Monday, March 14, 2022
10:36AM - 10:48AM
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A48.00014: Ab initio Approaches to High Entropy Alloys - A comparison of CPA, SQS, and Supercell methods
Mariia Karabin, Markus Eisenbach, Yang Wang, George M Stocks, Hanna Terletska, Wasim R Mondal, Ka-Ming Tam, Vladimir Dobrosavljevic, Liviu Chioncel, Wai-Ga D Ho, Xianglin Liu
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Monday, March 14, 2022
10:48AM - 11:00AM
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A48.00015: An investigation of high entropy alloy electrical conductivity using first-principles calculations
Vishnu Raghuraman, Yang Wang, Michael Widom
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