Theory and Computation; Surfaces and Interfaces

ORAL · Z39 · ID: 2154590

Presentations

  • ORAL

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    Publication: Averting the infrared catastrophe in the gold standard of quantum chemistry
    Nikolaos Masios, Andreas Irmler, Tobias Schäfer, and Andreas Grüneis
    Accepted 27 September 2023
    Physical Review Letters, Accepted manuscript

    https://arxiv.org/abs/2303.16957

    Presenters

    • Andreas Irmler

      • Vienna University of Technology
      • Institute for Theoretical Physics, TU Wien, Vienna, Austria

    Authors

    • Andreas Irmler

      • Vienna University of Technology
      • Institute for Theoretical Physics, TU Wien, Vienna, Austria

    • Nikolaos Masios

      • Vienna University of Technology

    • Tobias Schaefer

      • Vienna University of Technology

    • Andreas Grüneis

      • Vienna University of Technology
      • Institute for Theoretical Physics, TU Wien, Vienna, Austria

    View abstract →

  • ORAL

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    Publication: Planned submission as soon as possible.

    Presenters

    • Scott E Smart

      • College of Letters and Science, University of California, Los Angeles (UCLA), CA, USA.
      • University of California Los Angeles

    Authors

    • Scott E Smart

      • College of Letters and Science, University of California, Los Angeles (UCLA), CA, USA.
      • University of California Los Angeles

    • Prineha Narang

      • College of Letters and Science, University of California, Los Angeles (UCLA), CA, USA.
      • University of California Los Angeles
      • College of Letters and Science, University of California, Los Angeles (UCLA)
      • UCLA
      • University of California, Los Angeles
      • College of Letters and Science, University of California, Los Angeles
      • Harvard University

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  • ORAL

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    Publication: Planned paper: evGW ionization potentials at G0W0 cost

    Presenters

    • Daniel Rodriguez

      • Pacific Northwest National Laboratory (PNNL)
      • Pacific Northwest National Laboratory

    Authors

    • Daniel Rodriguez

      • Pacific Northwest National Laboratory (PNNL)
      • Pacific Northwest National Laboratory

    • Niranjan Govind

      • Pacific Northwest National Laboratory
      • Pacific Northwest National Laboratory (PNNL)

    • Edoardo Aprà

      • Pacific Northwest National Laboratory

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  • ORAL

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    Presenters

    • Kun Zhu

      • Rutgers University, New Brunswick

    Authors

    • Sylvie Rangan

      • Rutgers University, New Brunswick
      • Rutgers, The State University of New Jersey

    • Kun Zhu

      • Rutgers University, New Brunswick

    • Yang Zhang

      • Rutgers University, Newark

    • Udbhav Kaushik

      • Rutgers University, New Brunswick

    • Elena Galoppini

      • Rutgers University, Newark
      • Rutgers, The State University of New Jersey

    • Robert A Bartynski

      • Rutgers University, New Brunswick
      • Rutgers, The State University of New Jersey

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  • ORAL

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    Publication: (1) H. P. Paudel, Y.-L. Lee, D. J. Senor, Y. Duan, "Tritium Diffusion Pathways in γ-LiAlO2 Pellets Used in TPBAR: a first-principles density functional theory investigation", Journal of Physical Chemistry C 122(2018) 9755-9765.
    (2) Y.-L Lee, J. Holber, H. P. Paudel, D. C. Sorescu, D. J. Senor, Y. Duan, "Density Functional Theory Study of the Point Defect Properties for the γ-LiAlO2, Li2ZrO3, and Li2TiO3 Materials", Journal of Nuclear Materials 511(2018)375-389
    (3) H. P. Paudel, Y. Duan, "A First Principles Density Function Theory Study of Tritium Diffusion in Li2ZrO3: Application for Producing Tritium", Journal of Physical Chemistry C 122(2018)28447-28459.
    (4) T. Jia, Z. Zeng, H. P. Paudel, D. J. Senor, Y. Duan, "First principles study of the surface properties of γ-LiAlO2: stability and tritium adsorption", Journal of Nuclear Materials, 522(2019) 1-10.
    (5) Y.-L. Lee, C. Fedele, H. P. Paudel, D. C. Sorescu, Y. Duan, "Identifying a first principles descriptor for tritium diffusivities in lithium metal oxides for tritium producing burnable rod applications", Ceramic Transactions 266(2019)111-120.
    (6) Y. Duan, D. C. Sorescu, W.-L. Jiang, D. J. Senor, "Theoretical investigation of the electronic structural, thermodynamic, and thermo-conductive properties of γ-LiAlO2 with 6Li isotope substitutions for tritium production", Journal of Nuclear Materials, 530(2020)151963.
    (7) T. Jia, D. Senor, Y. Duan, "First-principles Studies of the Tritium Reactivity and Diffusivity on the γ-LiAlO2 (100) surface with carbon impurity", Computational Materials Science 181(2020)109748.
    (8) T. Jia, D. Senor, Y. Duan, "Tritium Species Diffusion on and Desorption from γ-LiAlO2 (100) Surface: a First-Principles Investigation", Journal of Nuclear Materials 540(2020)152394
    (9) H. Paudel, D. Senor, Y. Duan, "Effect of Carbon and Helium Impurity in Tritium Diffusion in γ-LiAlO2 Pellets: A First-Principles Density Functional Theory Investigation", Computational Materials Science 193(2021)110419.
    (10) T. Jia, D. Senor, Y. Duan, "Trapping and recombination of tritium in lithium vacancy of the γ-LiAlO2 (100) surface: A first-principles study", Applied Surface Science Advances, 5(2021)100114.
    (11) T. Jia, D. Senor, Y. Duan, "First-principles study of the surface properties of LiAl5O8: stability and tritiated water formation", Journal of Nuclear Materials, 555(2021) 153111
    (12) T. Jia, H. P. Paudel, D. J. Senor, Y. Duan, "First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity", Computational Materials Science, 203(2022)111158
    (13) C. Andolina, W. Saidi, H. Paudel, D. J. Senor, Y. Duan, "Hydrogen Localization and Tetramer Cluster Formation in a-Zr from First-Principles", Computational Materials Science 209(2022)111384
    (14) H. P. Paudel, T. Jia, W. A. Saidi, D. Senor, A. Casella, Y. Duan, "First-principles density functional study of tritium diffusion in alpha-Zirconium with C and Sn impurity", Journal of Physical Chemistry C 127(26)(2023)12435-12443.
    (15) D. N. Tafen, H. P. Paudel, D. J. Senor, A. M. Casella, Y. Duan, "Solubility and Diffusivity of Tritium Species in Interface of Nickel-Plated Zircaloy-4: First Principles Density Functional Study", under preparation (2023)
    (16) Morgan Redington, H. P. Paudel, D. N. Tafen, Y. Duan, "Tritium Adsorption on Surfaces of Pure and Tin-Defective Zirconium", under preparation (2023).

    Presenters

    • Yuhua Duan

      • Natl Energy Technology Lab

    Authors

    • Yuhua Duan

      • Natl Energy Technology Lab

    • Hari P Paudel

      • National Energy Technology Laboratory
      • National Energy Technology Laboratory, NETL Support Contractor

    • De Nyago Tafen

      • National Energy Technology Laboratory

    • Ting Jia

      • National Energy Technology Laboratory

    • David Senor

      • Pacific Northwest National Laboratory

    • Andrew M Casella

      • Pacific Northwest National Laboratory

    View abstract →

  • ORAL

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    Publication: Submitted and accepted in ACS Omega

    Presenters

    • Rana Biswas

      • Ames National Laboratory
      • Department of Physics and Astronomy, Iowa State University

    Authors

    • Rana Biswas

      • Ames National Laboratory
      • Department of Physics and Astronomy, Iowa State University

    • Yunhua Chen

      • Ames National Laboratory

    • Javier Vela

      • Ames National Laboratory

    • Aaron Rossini

      • Ames National Laboratory

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  • ORAL

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    Presenters

    • Souri Banerjee

      • Birla Institute of Technology and Science Pilani

    Authors

    • Geetika Sahu

      • Birla Institute of Technology and Science Pilani

    • Chanchal Chakraborty

      • Birla Institute of Technology and Science Pilani

    • Subhadeep Roy

      • Birla Institute of Technology and Science Pilani

    • Souri Banerjee

      • Birla Institute of Technology and Science Pilani

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  • ORAL

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    Publication: Staros, D.; Gasperich, K.; Annaberdiyev, A.; Benali, A.; Ganesh, P.; Rubenstein, B. A fully many-body characterization of excited states in monolayer CrI3. Planned, 2023.

    Staros, D.; Rubenstein, B.; Ganesh, P.
    A first-principles study of bilayer 1T'-WTe2/CrI3 as a topological spin filter candidate. Preprint on arXiv, 2023. https://arxiv.org/abs/2308.06415

    Presenters

    • Daniel J Staros

      • Brown University

    Authors

    • Daniel J Staros

      • Brown University

    • Brenda M Rubenstein

      • Brown University

    • Ganesh Panchapakesan

      • Oak Ridge National Lab
      • Oak Ridge National Laboratory

    • Anouar Benali

      • Argonne National Laboratory

    • kevin gasperich

      • Argonne National Laboratory

    • Abdulgani Annaberdiyev

      • Oak Ridge National Lab

    View abstract →