Wednesday, March 8, 2023
11:30AM - 12:06PM
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N17.00001: Overcoming delocalization and static correlation errors and describing photoemission and optical excitation with ground state DFT calculations
Invited Speaker:
Weitao Yang
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Wednesday, March 8, 2023
12:06PM - 12:18PM
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N17.00002: Curvature and unit-cell periodicity in the localized orbital scaling correction for bulk systems
Jacob Z Williams, Weitao Yang
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Wednesday, March 8, 2023
12:18PM - 12:30PM
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N17.00003: Quantum Learning from Element 118
Alexander I Johnson, Kusal Khandal, Kushantha Withanage, Mark R Pederson
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Wednesday, March 8, 2023
12:30PM - 12:42PM
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N17.00004: Density corrected SCAN functional in water clusters
Pradeep Bhetwal, Saswata Dasgupta, Chandra Shahi, John P Perdew, Francesco Paesani
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Wednesday, March 8, 2023
12:42PM - 12:54PM
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N17.00005: Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B Nguyen, Juan E Peralta, Tunna Baruah, Rajendra R Zope
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Wednesday, March 8, 2023
12:54PM - 1:06PM
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N17.00006: Energetics of Transition Metal Molecules
Rohan Maniar, John P. P Perdew
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Wednesday, March 8, 2023
1:06PM - 1:18PM
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N17.00007: Self-consistent implementation of locally scaled self-interaction-correction method
Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim S Romero, Rajendra R Zope
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Wednesday, March 8, 2023
1:18PM - 1:30PM
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N17.00008: Revisiting the density-corrected SCAN calculations for neutral and aqueous systems
Chandra Shahi, Aaron D Kaplan, John P. P Perdew
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Wednesday, March 8, 2023
1:30PM - 1:42PM
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N17.00009: Spin-state energy differences of octahedral Fe(II) complexes using self-interaction-corrected methods.
Selim S Romero, Tunna Baruah, Rajendra R Zope
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Wednesday, March 8, 2023
1:42PM - 1:54PM
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N17.00010: Nonlinear effects in Many-body van der Waals Interactions
Lilia M Woods
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Wednesday, March 8, 2023
1:54PM - 2:06PM
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N17.00011: Density Matrix Renormilization Group and Pair-Density Functional Theory for Molecular Excited States
Daniel King, Zihan Pengmei, Laura Gagliardi
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Wednesday, March 8, 2023
2:06PM - 2:18PM
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N17.00012: Understanding density driven errors via reaction barrier heights
Raj K Sah, Aaron D Kaplan, Chandra Shahi, Pradeep Bhetwal, John P. P Perdew
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Wednesday, March 8, 2023
2:18PM - 2:30PM
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N17.00013: Self-interaction correction for Solvated Anions
Kushantha Withanage, Yoh Yamamoto, Priyanka Bholanath B Shukla, Alexander I Johnson, Zahra Hooshmand Gharehbagh, Karl Johnson, Rajendra R Zope, Tunna Baruah, Juan E Peralta, Koblar A Jackson, Der-you Kao, Mark R Pederson
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