Electronic Structure in Open Science I

Presentations

• Standardizing Code Interoperability Through the MolSSI Driver Interface Project

  ORAL · Invited

  March 7, 2023, 11:00 AM – March 7, 2023, 11:36 AM

  Publication: Barnes, Taylor A., Eliseo Marin-Rimoldi, Samuel Ellis, and T. Daniel Crawford. "The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes." Computer Physics Communications 261 (2021): 107688.

  Presenters

  • Taylor A Barnes

    The Molecular Sciences Software Institute

  Authors

  • Taylor A Barnes

    The Molecular Sciences Software Institute

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• SHRED: An open-source DFT code for exascale and matter in extreme conditions

  ORAL

  March 7, 2023, 11:36 AM – March 7, 2023, 11:48 AM

  Presenters

  • Alexander J White

    Los Alamos Natl Lab

  Authors

  • Alexander J White

    Los Alamos Natl Lab

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• Composing and decomposing quantum chemistry software: Adventures with Psi4 and QCArchive

  ORAL · Invited

  March 7, 2023, 11:48 AM – March 7, 2023, 12:24 PM

  Presenters

  • Lori A Burns

    Georgia Institute of Technology

  Authors

  • Lori A Burns

    Georgia Institute of Technology

  • Benjamin Pritchard

    Molecular Sciences Software Institute, Virginia Tech, Molecular Sciences Software Institute/Virginia Tech

  • Charles D Sherrill

    Georgia Institute of Technology

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• A Multimer Embedding Approach for Energies, Structures, and Vibrational Properties of Molecular Crystals

  ORAL

  March 7, 2023, 12:24 PM – March 7, 2023, 12:36 PM

  Publication: J. Hoja, A. List, A.D. Boese, arXiv preprint arXiv:2209.02687, 2022.

  Presenters

  • Johannes Hoja

    University of Graz

  Authors

  • Johannes Hoja

    University of Graz

  • Alexander List

    University of Graz

  • A. Daniel Boese

    University of Graz

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• Regularized CASPT2: an intruder-state-free approach

  ORAL · Invited

  March 7, 2023, 12:36 PM – March 7, 2023, 1:12 PM

  Publication: DOI 10.1021/acs.jctc.2c00368

  Presenters

  • Roland Lindh

    Uppsala University

  Authors

  • Roland Lindh

    Uppsala University

  • Ignacio Fdez. Galván

    Dept. of Chemistry -- BMC

  • Stefano Battaglia

    University of Zürich, Switzerland

  • Lina Frasén

    Dept. of Chemistry -- Ångström

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• Optimizing quantum measurements of electronic Hamiltonians in the variational quantum eigensolver

  ORAL

  March 7, 2023, 1:12 PM – March 7, 2023, 1:24 PM

  Publication: [1] S. Choi, T.-C. Yen, and A. F. Izmaylov, "Improving quantum measurements by introducing "ghost" Pauli products," arXiv:2208.06563 (2022).<br>[2] S. Choi, I. Loaiza, and A. F. Izmaylov, "Fluid fermionic fragments for optimizing quantum measurements of electronic Hamiltonians in variational quantum eigensolver," arXiv:2208.14490 (2022).

  Presenters

  • Seonghoon Choi

    University of Toronto

  Authors

  • Seonghoon Choi

    University of Toronto

  • Tzu-Ching Yen

    University of Toronto

  • Ignacio Loaiza

    University of Toronto

  • Artur F Izmaylov

    University of Toronto

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• Effective Fragment Molecular Orbital (EFMO) Method: Ab Initio-Based Fragmentation Approach for Large Systems

  ORAL · Invited

  March 7, 2023, 1:24 PM – March 7, 2023, 2:00 PM

  Presenters

  • Peng Xu

    Ames National Laboratory

  Authors

  • Peng Xu

    Ames National Laboratory

  • Tosaporn Sattasathuchana

    Ames Laboratory

  • Mark S Gordon

    Iowa State University

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