V: Electronic Structure

Presentations

• High-Accuracy, High-Performance DFT Calculations on Exascale CPU-GPU Architectures with the RMG code

  ORAL

  March 22, 2023, 1:00 PM – March 22, 2023, 1:12 PM

  Presenters

  • Emil Briggs

    North Carolina State University

  Authors

  • Emil Briggs

    North Carolina State University

  • Wenchang Lu

    North Carolina State University

  • Jerzy Bernholc

    NC State University

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• Nearly ab-initio MLFT applied to Kα XES of 3d transition metal oxides

  ORAL

  March 22, 2023, 1:12 PM – March 22, 2023, 1:24 PM

  Presenters

  • Charles Cardot

    University of Washington

  Authors

  • Charles Cardot

    University of Washington

  • Gerald Seidler

    University of Washington

  • Joshua J Kas

    University of Washington

  • Fernando D Vila

    University of Washington, U of Washington

  • John J Rehr

    University of Washington, U of Washington

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• All-electron plane-wave electronic structure calculations

  ORAL

  March 22, 2023, 1:24 PM – March 22, 2023, 1:36 PM

  Presenters

  • Francois Gygi

    University of California Davis

  Authors

  • Francois Gygi

    University of California Davis

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• Optimizing the Integration of Multireference Electronic Structure Methods with Non-Equilibrium Green's Functions

  ORAL

  March 22, 2023, 1:36 PM – March 22, 2023, 1:48 PM

  Publication: 1) Andrew M. Sand, Justin T. Malme, and Erik P. Hoy, "A multiconfigurational pair-density functional theory approach to molecular junctions", The Journal of Chemical Physics, 155(11), 114115 (2021). https://doi.org/10.1063/5.0063293 <br>2) Tanner Cossaboon, Samir Kazmi, Matt Tineo, and Erik P. Hoy. "Predicting reversals of conductance decay in molecular resistors using NEGF-MCPDFT." (In preparation for November 2022 submission plus preprint release on ChemRxiv)<br>3) Matt Tineo, Andrew Sand, and Erik P. Hoy. "Improving multireference correlation capture in nanoscale transport methods" (Planned)

  Presenters

  • Erik P Hoy

    Rowan University

  Authors

  • Erik P Hoy

    Rowan University

  • Andrew Sand

    Butler University

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• Convergence of quantum transport calculations with respect to atomic basis sets: Application to graphene-based DNA sequencing

  ORAL

  March 22, 2023, 1:48 PM – March 22, 2023, 2:00 PM

  Presenters

  • Jaeeun Kim

    Korea Advanced Institute of Science and Technology

  Authors

  • Jaeeun Kim

    Korea Advanced Institute of Science and Technology

  • Han Seul Kim

    Korea Institute of Science and Technology Information

  • Hyeonwoo Yeo

    Korea Advanced Institute of Science and Technology

  • Seunghyun Yu

    Korea Advanced Institute of Science and Technology

  • Yong-Hoon Kim

    Korea Advanced Institute of Science and Technology, Korea Adv Inst of Sci & Tech

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• Automated Wannierizations

  ORAL

  March 22, 2023, 2:00 PM – March 22, 2023, 2:12 PM

  Presenters

  • Junfeng Qiao

    THEOS, EPFL; NCCR MARVEL

  Authors

  • Junfeng Qiao

    THEOS, EPFL; NCCR MARVEL

  • Giovanni Pizzi

    THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut, THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut

  • Nicola Marzari

    Ecole Polytechnique Federale de Lausanne, THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute, THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut, THEOS, EPFL, THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut, THEOS, EPFL; LMS, Paul Scherrer Institut; NCCR MARVEL

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• New Approach to Calculating Electronic Band Structure of Bi2Te3: Parametrized Tight-Binding Corrections to Density Functional Theory Wannier Hamiltonian

  ORAL

  March 22, 2023, 2:12 PM – March 22, 2023, 2:24 PM

  Publication: -

  Presenters

  • Shima Sharifi Najafabadi

    Tyndall National Institute

  Authors

  • Shima Sharifi Najafabadi

    Tyndall National Institute

  • Stephen B Fahy

    Tyndall National Institute, University College Cork

  • Ivana Savic

    Univ Coll Cork, Tyndall National Institute, University College Cork

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• Real-space Green's function approach for intrinsic losses in x-ray spectra

  ORAL

  March 22, 2023, 2:24 PM – March 22, 2023, 2:36 PM

  Publication: A manuscript with this title will be submitted for consideration for Physical Review B.

  Presenters

  • John J Rehr

    University of Washington, U of Washington

  Authors

  • John J Rehr

    University of Washington, U of Washington

  • Joshua J Kas

    University of Washington

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• Unraveling the origin of chiroptical properties in 2D achiral-chiral hybrid lead perovskites from first-principles calculations

  ORAL

  March 22, 2023, 2:36 PM – March 22, 2023, 2:48 PM

  Publication: Reveal the origin of chiral optical properties in 2D hybrid lead perovskites via achiral cations

  Presenters

  • Pranab Sarker

    Howard University

  Authors

  • Pranab Sarker

    Howard University

  • Hao Li

    Cornell University

  • Deyu Lu

    Brookhaven National Laboratory

  • Tao Wei

    Howard University

  • Qiuming Yu

    Cornell University

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• Exploring gradient-approximated functionals for strongly coupled light-matter systems

  ORAL

  March 22, 2023, 2:48 PM – March 22, 2023, 3:00 PM

  Publication: J. Flick, Phys. Rev. Lett. 129, 143201 (2022).

  Presenters

  • Cankut Tasci

    City College of New York and Graduate Center CUNY

  Authors

  • Cankut Tasci

    City College of New York and Graduate Center CUNY

  • Johannes Flick

    City College of New York, Graduate Center CUNY and Flatiron Institute, City College of New York

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