Quantum Embedding: Materials

Presentations

• Low-Temperature Transport and Spectroscopy — Dynamical Mean-Field Theory Meets Experiment

  ORAL · Invited

  March 21, 2025, 8:00 AM – March 21, 2025, 8:36 AM

  Publication: [1] J. Lee-Hand, H. LaBollita, F. B. Kugler, L. Van Muñoz, S. Beck, A. Hampel, J. Kaye, A. Georges, C. E. Dreyer, in preparation
  [2] M. Grundner, F. B. Kugler, O. Parcollet, U. Schollwöck, A. Georges, A. Hampel, arXiv:2409.17268

  Presenters

  • Fabian B Kugler

    • Flatiron Institute, Simons Foundation

  Authors

  • Fabian B Kugler

    • Flatiron Institute, Simons Foundation

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• Converge towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities with Full-cell DMFT

  ORAL

  March 21, 2025, 8:36 AM – March 21, 2025, 8:48 AM

  Publication: Zhu, T., Peng, L., Zhai, H., Cui, Z. H., & Chan, G. K. (2024). Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities. arXiv preprint arXiv:2405.18709.

  Presenters

  • Linqing Peng

    • California Institute of Technology
    • Caltech

  Authors

  • Linqing Peng

    • California Institute of Technology
    • Caltech

  • Tianyu Zhu

    • Yale University, California Institute of Technology
    • Yale University

  • Huanchen Zhai

    • California Institute of Technology
    • Caltech

  • Zhi-Hao Cui

    • California Institute of Technology

  • Garnet K Chan

    • Caltech
    • California Institute of Technology

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• Ab-initio Downfolding for SrVO₃from Quantum Monte Carlo

  ORAL

  March 21, 2025, 8:48 AM – March 21, 2025, 9:00 AM

  Publication: 1. Y. Chang, E. G. C. P. van Loon, B. Eskridge, B. Busemeyer, M. A. Morales, C. E. Dreyer, A. J. Millis, S. Zhang, T. O. Wehling, L. K. Wagner, M. Rösner, Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach, npj Comput. Mater. 10, 129 (2024).
  2. Y. Chang, S. Joshi, L. K. Wagner, Renormalized density matrix downfolding: a rigorous framework in learning emergent models from ab initio many-body calculations, Phys. Rev. B (in press).
  3. Y. Chang, Y. Yang, G. Kotliar, S. Zhang, manuscript in preparation.

  Presenters

  • Yueqing Chang

    • Rutgers University

  Authors

  • Yueqing Chang

    • Rutgers University

  • Yubo Yang

    • Hofstra University
    • Department of Physics and Astronomy, Hofstra University

  • Gabriel Kotliar

    • Rutgers University

  • Shiwei Zhang

    • Simons Foundation (Flatiron Institute)
    • Simons Foundation

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 21, 2025, 9:00 AM – March 21, 2025, 9:12 AM

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• High-accuracy electronic structures of condensed phases at Hartree-Fock cost with machine-learnt, correlated 2-body reduced density matrices

  ORAL

  March 21, 2025, 9:12 AM – March 21, 2025, 9:24 AM

  Publication: Xuecheng Shao, Lukas Paetow, Mark E. Tuckerman, and Michele Pavanello. Machine learning electronic structure methods based on the one-electron reduced density matrix. Nat. Commun., 14(1):6281, October 2023.

  Presenters

  • Jessica A. Martinez B.

    • Rutgers University - Newark

  Authors

  • Jessica A. Martinez B.

    • Rutgers University - Newark

  • Xuecheng Shao

    • Rutgers University - Newark

  • Michele Pavanello

    • Rutgers University - Newark

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• A dynamical Hubbard approach to the Mott-Hubbard/charge-transfer series of transition-metal monoxides

  ORAL

  March 21, 2025, 9:24 AM – March 21, 2025, 9:36 AM

  Publication: [1] T. Chiarotti, A. Ferretti, and N. Marzari Phys. Rev. Research 6, L032023 (2024)
  [2] M. Caserta, T. Chiarotti, N. Marzari (in preparation)

  Presenters

  • Mario Caserta

    • Federal Institute of Technology (EPFL)

  Authors

  • Mario Caserta

    • Federal Institute of Technology (EPFL)

  • Tommaso Chiarotti

    • California Institute of Technology (CALTECH), Pasadena, California, USA
    • Caltech
    • California Institute of Technology

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

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• Dynamical mean field theory for real materials on a quantum computer

  ORAL

  March 21, 2025, 9:36 AM – March 21, 2025, 9:48 AM

  Publication: https://arxiv.org/abs/2404.09527

  Presenters

  • Georgy Samsonidze

    • Robert Bosch LLC

  Authors

  • Johannes Selisko

    • Robert Bosch GmbH

  • Maximilian Amsler

    • Robert Bosch GmbH

  • Christopher Wever

    • Robert Bosch GmbH

  • Yukio Kawashima

    • IBM Research - Tokyo

  • Georgy Samsonidze

    • Robert Bosch LLC

  • Rukhsan Ul Haq

    • IBM Research - India

  • Francesco Tacchino

    • IBM Research - Zurich

  • Ivano Tavernelli

    • IBM Research - Zurich

  • Thomas Eckl

    • Robert Bosch GmbH

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• First-principles investigation of Er-doped CeO₂ as a solid-state spin qubit platform

  ORAL

  March 21, 2025, 9:48 AM – March 21, 2025, 10:00 AM

  Presenters

  • Vrindaa Somjit

    • Argonne National Laboratory

  Authors

  • Vrindaa Somjit

    • Argonne National Laboratory

  • Yu Jin

    • University of Chicago

  • Jinsoo Park

    • University of Chicago

  • Weiguo Jing

    • Université catholique de Louvain

  • Matteo Giantomassi

    • Université catholique de Louvain

  • Gian-Marco Rignanese

    • Universite catholique de Louvain
    • Université Catholique de Louvain

  • Giulia Galli

    • University of Chicago

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