Quantum Embedding: Materials and Methods for Materials

Presentations

• Invited Talk: Jernej MravljeSpectroscopies of Hund's metals within (DFT+)DMFT: electronic Raman response in Sr₂RuO₄

  ORAL · Invited

  March 6, 2023, 8:00 AM – March 6, 2023, 8:36 AM

  Publication: M. Sroda, J. Mravlje, E. Dagotto, and J. Herbrych (to be submitted)
  G. Blesio, S. Beck, A. Georges, and J. Mravlje (in preparation)

  Presenters

  • Jernej Mravlje

    • Jozef Stefan Institute

  Authors

  • Jernej Mravlje

    • Jozef Stefan Institute

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• Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From the Single-Band Hubbard Model

  ORAL

  March 6, 2023, 8:36 AM – March 6, 2023, 8:48 AM

  Publication: Marcel Klett, Philipp Hansmann, and Thomas Schäfer, Frontiers in Physics 10, 834682 (2022)

  Presenters

  • Thomas Schäfer

    • Max Planck Research Group

  Authors

  • Thomas Schäfer

    • Max Planck Research Group

  • Marcel Klett

    • Max Planck Institute Stuttgart
    • Max Planck Institute for Solid State Research

  • Philipp Hansmann

    • Friedrich-Alexander-Universität Erlangen-Nürnberg
    • University of Erlangen-Nürnberg

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• Moire Materials as laboratories for quantum embedding theories

  ORAL · Invited

  March 6, 2023, 8:48 AM – March 6, 2023, 9:24 AM

  Publication: Phys. Rev. X 12, 021064 (2022)
  arXiv:2207.06476

  Presenters

  • Andrew Millis

    • Columbia University
    • Columbia University, Flatiron Institute

  Authors

  • Andrew Millis

    • Columbia University
    • Columbia University, Flatiron Institute

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• Green's function formulation of quantum defect embedding theory

  ORAL

  March 6, 2023, 9:24 AM – March 6, 2023, 9:36 AM

  Publication: [1] N. Sheng, C. Vorwerk, M. Govoni, G. Galli, J. Chem. Theory Comput. 18, 3512 (2022).
  [2] V. Yu, M. Govoni, J. Chem. Theory Comput. 18, 4690 (2022).
  [3] B. Huang, M. Govoni, G. Galli, PRX Quantum 3, 010339 (2022).

  Presenters

  • Marco Govoni

    • Argonne National Laboratory

  Authors

  • Marco Govoni

    • Argonne National Laboratory

  • Nan Sheng

    • University of Chicago

  • Christian W Vorwerk

    • University of Chicago

  • Benchen Huang

    • University of Chicago

  • Victor Yu

    • Argonne National Laboratory

  • Giulia Galli

    • University of Chicago
    • University of Chicago, Argonne National Laboratory
    • Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA
    • Argonne National Laboratory and University of Chicago

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• Comparing ab-initio diffusion Monte Carlo and quantum embedding excited state calculations for an Fe³⁺ point defect in AlN

  ORAL

  March 6, 2023, 9:36 AM – March 6, 2023, 9:48 AM

  Presenters

  • Kevin G Kleiner

    • University of Illinois at Urbana-Champaign

  Authors

  • Kevin G Kleiner

    • University of Illinois at Urbana-Champaign

  • Cyrus E Dreyer

    • Flatiron Institute Center for Computational Quantum Physics

  • Lucas K Wagner

    • University of Illinois at Urbana-Champaign

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• State-specific Variational Quantum Monte Carlo for Point Defect Excited States

  ORAL

  March 6, 2023, 9:48 AM – March 6, 2023, 10:00 AM

  Presenters

  • Leon W Otis

    • University of Chicago

  Authors

  • Leon W Otis

    • University of Chicago

  • Laura Gagliardi

    • University of Chicago

  • Giulia Galli

    • University of Chicago
    • University of Chicago, Argonne National Laboratory
    • Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA
    • Argonne National Laboratory and University of Chicago

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• Low-energy effective models for 2D hydrogen square lattices derived from first principles

  ORAL

  March 6, 2023, 10:00 AM – March 6, 2023, 10:12 AM

  Presenters

  • Sonali Joshi

    • University of Illinois at Urbana-Champai

  Authors

  • Sonali Joshi

    • University of Illinois at Urbana-Champai

  • Lucas K Wagner

    • University of Illinois at Urbana-Champaign

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• Functional theory of the spectral density via local embedding

  ORAL

  March 6, 2023, 10:12 AM – March 6, 2023, 10:24 AM

  Presenters

  • Andrea Ferretti

    • Centro S3, CNR–Istituto Nanoscienze
    • CNR, Istituto Nanoscienze

  Authors

  • Andrea Ferretti

    • Centro S3, CNR–Istituto Nanoscienze
    • CNR, Istituto Nanoscienze

  • Tommaso Chiarotti

    • THEOS, EPFL; NCCR MARVEL

  • 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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• AutoBZ.jl: An Open-Source Library for Automatic and Adaptive Brillouin Zone Integration

  ORAL

  March 6, 2023, 10:24 AM – March 6, 2023, 10:36 AM

  Presenters

  • Lorenzo X Van Munoz

    • Massachusetts Institute of Technology MIT

  Authors

  • Lorenzo X Van Munoz

    • Massachusetts Institute of Technology MIT

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• Quantum Embedding Methods to investigate oxygen vacancies in Bulk MgO

  ORAL

  March 6, 2023, 10:36 AM – March 6, 2023, 10:48 AM

  Publication: [1] Sheng, Nan, et al. JCTC 18.6 (2022): 3512-3522
  [2] Vorwerk, Christian, et al. Nat. Comput. Sci. 2.7 (2022): 424-432
  [3] Pham, Hung Q., Matthew R. Hermes, and Laura Gagliardi. Journal of Chemical Theory and Computation 16.1 (2019): 130-140

  Presenters

  • Shreya Verma

    • University of Chicago

  Authors

  • Shreya Verma

    • University of Chicago

  • Christian W Vorwerk

    • University of Chicago

  • Abhishek Mitra

    • University of Chicago

  • Soumi Haldar

    • University of Chicago

  • Giulia Galli

    • University of Chicago
    • University of Chicago, Argonne National Laboratory
    • Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA
    • Argonne National Laboratory and University of Chicago

  • Laura Gagliardi

    • University of Chicago

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