Density Functional Theory in Chemical Physics V

Presentations

• Overcoming delocalization and static correlation errors and describing photoemission and optical excitation with ground state DFT calculations

  ORAL · Invited

  March 8, 2023, 2:30 PM – March 8, 2023, 3:06 PM

  Presenters

  • Weitao Yang

    Duke University

  Authors

  • Weitao Yang

    Duke University

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• Curvature and unit-cell periodicity in the localized orbital scaling correction for bulk systems

  ORAL

  March 8, 2023, 3:06 PM – March 8, 2023, 3:18 PM

  Presenters

  • Jacob Z Williams

    Duke University

  Authors

  • Jacob Z Williams

    Duke University

  • Weitao Yang

    Duke University

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• Quantum Learning from Element 118

  ORAL

  March 8, 2023, 3:18 PM – March 8, 2023, 3:30 PM

  Presenters

  • Alexander I Johnson

    University of Texas at El Paso

  Authors

  • Alexander I Johnson

    University of Texas at El Paso

  • Kusal Khandal

    University of Texas at El Paso

  • Kushantha Withanage

    University of Texas El Paso

  • Mark R Pederson

    University of Texas at El Paso

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• Density corrected SCAN functional in water clusters

  ORAL

  March 8, 2023, 3:30 PM – March 8, 2023, 3:42 PM

  Publication: How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density?Journal of Chemical Theory and Computation,2022, 18, 8, 4745–4761

  Presenters

  • Pradeep Bhetwal

    Temple University

  Authors

  • Pradeep Bhetwal

    Temple University

  • Saswata Dasgupta

    University of California San Diego

  • Chandra Shahi

    Temple University

  • John P. P Perdew

    Temple University

  • Francesco Paesani

    University of California, San Diego, University of California San Diego

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• Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants

  ORAL

  March 8, 2023, 3:42 PM – March 8, 2023, 3:54 PM

  Presenters

  • Prakash Mishra

    University of Texas at El Paso

  Authors

  • Prakash Mishra

    University of Texas at El Paso

  • Yoh Yamamoto

    University of Texas at El Paso

  • Po-Hao Chang

    University of Texas at El Paso

  • Duyen B Nguyen

    Central Michigan University

  • Juan E Peralta

    Central Michigan Univ

  • Tunna Baruah

    University of Texas at El Paso

  • Rajendra R Zope

    University of Texas at El Paso

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• Energetics of Transition Metal Molecules

  ORAL

  March 8, 2023, 3:54 PM – March 8, 2023, 4:06 PM

  Presenters

  • Rohan Maniar

    Temple University

  Authors

  • Rohan Maniar

    Temple University

  • John P. P Perdew

    Temple University

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• Self-consistent implementation of locally scaled self-interaction-correction method

  ORAL

  March 8, 2023, 4:06 PM – March 8, 2023, 4:18 PM

  Presenters

  • Rajendra R Zope

    University of Texas at El Paso

  Authors

  • Yoh Yamamoto

    University of Texas at El Paso

  • Tunna Baruah

    University of Texas at El Paso

  • Po-Hao Chang

    University of Texas at El Paso

  • Selim S Romero

    University of Texas at El Paso

  • Rajendra R Zope

    University of Texas at El Paso

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• Revisiting the density-corrected SCAN calculations for neutral and aqueous systems

  ORAL

  March 8, 2023, 4:18 PM – March 8, 2023, 4:30 PM

  Presenters

  • Chandra Shahi

    Temple University

  Authors

  • Chandra Shahi

    Temple University

  • Aaron D Kaplan

    Temple University

  • John P. P Perdew

    Temple University

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• Spin-state energy differences of octahedral Fe(II) complexes using self-interaction-corrected methods.

  ORAL

  March 8, 2023, 4:30 PM – March 8, 2023, 4:42 PM

  Presenters

  • Selim S Romero

    University of Texas at El Paso

  Authors

  • Selim S Romero

    University of Texas at El Paso

  • Tunna Baruah

    University of Texas at El Paso

  • Rajendra R Zope

    University of Texas at El Paso

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• Nonlinear effects in Many-body van der Waals Interactions

  ORAL

  March 8, 2023, 4:42 PM – March 8, 2023, 4:54 PM

  Presenters

  • Lilia M Woods

    Univ of South Florida, University of South Florida

  Authors

  • Lilia M Woods

    Univ of South Florida, University of South Florida

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• Density Matrix Renormilization Group and Pair-Density Functional Theory for Molecular Excited States

  ORAL

  March 8, 2023, 4:54 PM – March 8, 2023, 5:06 PM

  Presenters

  • Daniel King

    University of Chicago

  Authors

  • Daniel King

    University of Chicago

  • Zihan Pengmei

    University of Chicago

  • Laura Gagliardi

    University of Chicago

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• Understanding density driven errors via reaction barrier heights

  ORAL

  March 8, 2023, 5:06 PM – March 8, 2023, 5:18 PM

  Publication: The Manuscript is under review.<br>Submitted to Journal of Chemical Theory and Computation<br>arXiv:2207.13509

  Presenters

  • Raj K Sah

    Temple University

  Authors

  • Raj K Sah

    Temple University

  • Aaron D Kaplan

    Temple University

  • Chandra Shahi

    Temple University

  • Pradeep Bhetwal

    Temple University

  • John P. P Perdew

    Temple University

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• Self-interaction correction for Solvated Anions

  ORAL

  March 8, 2023, 5:18 PM – March 8, 2023, 5:30 PM

  Presenters

  • Kushantha Withanage

    University of Texas El Paso

  Authors

  • Kushantha Withanage

    University of Texas El Paso

  • Yoh Yamamoto

    University of Texas at El Paso

  • Priyanka Bholanath B Shukla

    University of Pittsburgh

  • Alexander I Johnson

    University of Texas at El Paso

  • Zahra Hooshmand Gharehbagh

    University of Texas at El Paso

  • Karl Johnson

    University of Pittsburgh

  • Rajendra R Zope

    University of Texas at El Paso

  • Tunna Baruah

    University of Texas at El Paso

  • Juan E Peralta

    Central Michigan Univ

  • Koblar A Jackson

    Central Michigan Univ

  • Der-you Kao

    NASA Goddard Space Flight Center

  • Mark R Pederson

    University of Texas at El Paso

  View abstract →