V: Computational Physics II

Presentations

• Anomalous Underscreening in Electrolytes and Ionic Liquids

  ORAL · Invited

  March 4, 2024, 4:00 PM – March 4, 2024, 4:36 PM

  Publication: A. Härtel, M. Bültmann, and F. Coupette. Anomalous Underscreening in the Restricted Primitive Model.
  Physical Review Letters 130:108202, 2023. doi:10.1103/PhysRevLett.130.108202.

  Presenters

  • Andreas Härtel

    • University of Freiburg

  Authors

  • Andreas Härtel

    • University of Freiburg

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• Investigating Light Emission Efficiency of W(CO)_6 Complexes: Analysis with bpy Ligand Variations

  ORAL

  March 4, 2024, 4:36 PM – March 4, 2024, 4:48 PM

  Presenters

  • KAMRUN NAHAR KEYA

    • Iowa State University

  Authors

  • KAMRUN NAHAR KEYA

    • Iowa State University

  • Wenjie Xia

    • Iowa State University

  • Bakhtiyor Rasulev

    • North Dakota State University

  • Svetlana Kilina

    • North Dakota State University

  • Wenfang Sun

    • University of Alabama, Tuscaloosa
    • University of Alabama

  • Dmitri Kilin

    • North Dakota State University

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• Local field corrections to the retarded cumulant Green's function

  ORAL

  March 4, 2024, 4:48 PM – March 4, 2024, 5:00 PM

  Presenters

  • John J Rehr

    • University of Washington

  Authors

  • John J Rehr

    • University of Washington

  • Joshua J Kas

    • University of Washington

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• Revisiting Scaling Assumptions of Ab-Initio Calculations

  ORAL

  March 4, 2024, 5:00 PM – March 4, 2024, 5:12 PM

  Publication: 1. On Scaling Derivatives in Machine Learned Force Fields (to be published), J. Comp. Phys.
  2. Dispelling myths of ab-inito scaling (to be published) J. Comp. Chem.

  Presenters

  • Rohit Goswami

    • Science Institute, University of Iceland & Quansight Labs,TX

  Authors

  • Rohit Goswami

    • Science Institute, University of Iceland & Quansight Labs,TX

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• RT-EOM-CCSD Inner and Outer Valence Ionization Energies

  ORAL

  March 4, 2024, 5:12 PM – March 4, 2024, 5:24 PM

  Presenters

  • Fernando D Vila

    • University of Washington

  Authors

  • Fernando D Vila

    • University of Washington

  • John J Rehr

    • University of Washington

  • Karol Kowalski

    • Pacific Northwest National Laboratory

  • Bo Peng

    • Pacific Northwest National Laboratory

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• First principles studies of the electronic and optical properties of two-dimensional arsenic-phosphorous (2D-As-P) compounds

  ORAL

  March 4, 2024, 5:24 PM – March 4, 2024, 5:36 PM

  Publication: First principles studies of the electronic and optical properties of two-dimensional arsenic-phosphorous (2D-As-P) compounds

  Presenters

  • Jose Mario Galicia Hernandez

    • Universidad Nacional Autonoma de Mexico UNAM

  Authors

  • Jose Mario Galicia Hernandez

    • Universidad Nacional Autonoma de Mexico UNAM

  • Jonathan Guerrero-Sanchez

    • UNAM
    • Centro de Nanociencias y Nanotecnología
    • Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México
    • Universidad Nacional Autónoma de México
    • Centro de Nanociencias y Nanotecnologia UNAM
    • CNYN
    • Universidad Nacional Autonoma de Mexico

  • Rodrigo Ponce-Perez

    • UNAM
    • Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México
    • CNYN
    • Universidad Nacional Autonoma de Mexico

  • Noboru Takeuchi

    • Centro de Nanociencias y Nanotecnología
    • Centro de Nanociencias y Nanotecnologia UNAM

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• Impact of Mechanical Deformation on Phonon Hydrodynamics in Two-Dimensional Materials

  ORAL

  March 4, 2024, 5:36 PM – March 4, 2024, 5:48 PM

  Presenters

  • Jamal A Abou Haibeh

    • McGill University

  Authors

  • Jamal A Abou Haibeh

    • McGill University

  • Samuel Huberman

    • McGill University

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• First-principles Wigner formulation of coupled radiative and conductive heat transfer

  ORAL

  March 4, 2024, 5:48 PM – March 4, 2024, 6:00 PM

  Presenters

  • Michele Simoncelli

    • University of Cambridge
    • TCM Group, Cavendish Laboratory, University of Cambridge

  Authors

  • Barnabé Ledoux

    • TCM group, Cavendish Laboratory, University of Cambridge

  • Mike C Payne

    • University of Cambridge
    • TCM group, Cavendish Laboratory, University of Cambridge

  • Michele Simoncelli

    • University of Cambridge
    • TCM Group, Cavendish Laboratory, University of Cambridge

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