Theory and Computation; Surfaces and Interfaces

ORAL · Z39 · ID: 2154590

Presentations

  • Averting the infrared catastrophe in the gold standard of quantum chemistry

    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 →

  • Ground and Excited States from Quantum Manifold Approaches

    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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  • evGW ionization potentials at G<sub>0</sub>W<sub>0</sub> cost

    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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  • Harnessing Reduced-Symmetry Molecules to Guide Surface Assemblies into Covalent 2D Organic Materials

    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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  • First-principles study of the tritium formation in γ-LiAlO<sub>2</sub> pellets and diffusion into Zircaloy-4 getter

    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 →

  • Unravelling CdSe Nanocrystal Surface Structures with Relativistic DFT Calculations of Solid-State NMR Spectra

    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: Understanding growth dynamics and stability of Hydrothermally synthesized TMDCs QDs

    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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  • Towards controlling local excitons with chiral edge states in the terraced bilayer 1T'-WTe2/CrI3

    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 →