Electronic Structure Methods I

ORAL · W59 · ID: 1067948

Presentations

  • ORAL

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    Publication: Subramanian, V., Das, S., Gavini, V., Tucker Tensor approach for accelerating exact exchange computations in a real-space finite-element based discretization of generalized Kohn-Sham density functional theory.

    Presenters

    • Vishal Subramanian

      • University of Michigan

    Authors

    • Vishal Subramanian

      • University of Michigan

    • Sambit Das

      • University of Michigan

    • Vikram Gavini

      • University of Michigan

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  • ORAL

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    Publication: "Real Space, Real Time Approach to Quantum Electrodynamical Density Functional Theory" (https://arxiv.org/pdf/2209.00691.pdf)

    Presenters

    • Justin M Malave

      • Vanderbilt University

    Authors

    • Justin M Malave

      • Vanderbilt University

    • Alexander Ahrens

      • Vanderbilt University

    • Daniel Pitagora

      • Vanderbilt University

    • Cody Covington

      • Austin Peay State University

    • Kalman Varga

      • Vanderbilt Univ

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  • ORAL

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    Presenters

    • Thomas A Niehaus

      • Univ Lyon I UA 442 CNRS

    Authors

    • Thomas A Niehaus

      • Univ Lyon I UA 442 CNRS

    • Thomas Frauenheim

      • Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany
      • Computational Science Research Center (CSRC) Beijing and Computational Science Applied Research (CSAR) Institute Shenzhen, Shenzhen, China

    • Tammo van der Heide

      • Bremen Center for Computational Materials Science, Universitä t Bremen, Am Fallturm 1, 28359 Bremen, Germany
      • Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany

    • Balint Aradi

      • Bremen Center for Computational Materials Science, Universitä t Bremen, Am Fallturm 1, 28359 Bremen, Germany
      • Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany

    • Benjamin Hourahine

      • SUPA, Department of Physics, The University of Strathclyde, Glasgow G4 0NG, United Kingdom

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  • ORAL

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    Presenters

    • Jiawei Zhan

      • University of Chicago

    Authors

    • Jiawei Zhan

      • University of Chicago

    • Marco Govoni

      • 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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  • ORAL

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    Presenters

    • Luca Binci

      • Ecole Polytechnique Federale de Lausanne
      • THEOS, EPFL; NCCR MARVEL

    Authors

    • Luca Binci

      • Ecole Polytechnique Federale de Lausanne
      • 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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  • ORAL

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    Publication: [1] K.-H. Liou, C. Yang, and J. R. Chelikowsky, Scalable Implementation of Polynomial Filtering for Density Functional Theory Calculation in PARSEC, Computer Physics Communications 254, 107330 (2020).
    [2] K.-H. Liou, A. Biller, L. Kronik, and J. R. Chelikowsky, Space-Filling Curves for Real-Space Electronic Structure Calculations, J. Chem. Theory Comput. 17, 4039 (2021).
    [3] V. Gavini et al., Roadmap on Electronic Structure Codes in the Exascale Era, arXiv:2209.12747.

    Presenters

    • James R Chelikowsky

      • University of Texas at Austin

    Authors

    • James R Chelikowsky

      • University of Texas at Austin

    • Mehmet Dogan

      • University of Texas at Austin

    • Kai-Hsin Liou

      • University of Texas at Austin

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  • ORAL

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    Publication: Goings, J. J., White, A., Lee, J., Tautermann, C. S., Degroote, M., Gidney, C., Shiozaki, T., Babbush, R., Rubin, N. C. (2022). Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers. Proceedings of the National Academy of Sciences, 119(38), e2203533119. doi:10.1073/pnas.220353311 arXiv:2202.01244

    Presenters

    • Matthias Degroote

      • Boehringer Ingelheim Pharm Inc

    Authors

    • Matthias Degroote

      • Boehringer Ingelheim Pharm Inc

    • Joshua Goings

      • IonQ, Inc
      • IonQ
      • Google

    • Alec F White

      • Caltech

    • Joonho Lee

      • Columbia University

    • Christofer Tautermann

      • Boehringer Ingelheim
      • Boehringer Ingelheim Pharma Inc.
      • Boehringer-Ingelheim

    • Craig M Gidney

      • Google LLC

    • Toru Shiozaki

      • Northwestern University

    • Ryan Babbush

      • Google

    • Nicholas C Rubin

      • Google

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  • ORAL

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    Publication: A paper with the title "Snapshot-based detection of hidden off-diagonal long range order" is planned and in production.

    Presenters

    • Fabian J Pauw

      • Ludwig-Maximilians-Universität München

    Authors

    • Fabian J Pauw

      • Ludwig-Maximilians-Universität München

    • Sebastian Paeckel

      • Ludwig-Maximilians-Universitaet
      • Ludwig-Maximilians-Universitaet (LMU-Mun
      • Ludwig-Maximilians-Universitaet (LMU-Munich)

    • Felix A Palm

      • Ludwig-Maximilians-Universitaet (LMU-Munich)

    • Annabelle Bohrdt

      • Harvard University and ITAMP

    • Fabian Grusdt

      • LMU Munich

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  • ORAL

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    Presenters

    • Geoffroy Hautier

      • Dartmouth College

    Authors

    • Geoffroy Hautier

      • Dartmouth College

    • Yihuang Xiong

      • Pennsylvania State University
      • Dartmouth College
      • Department of Materials Science and Engineering, The Pennsylvania State University

    • Milena Mathew

      • UCBerkeley
      • University of California, Berkeley

    • Sinead M Griffin

      • Lawrence Berkeley National Laboratory
      • Materials Science Division and Molecular Foundry, Berkeley Lab
      • Lawrence Berkeley National Lab
      • Materials Sciences Division and Molecular Foundry, LBNL

    • Alp Sipahigil

      • University of California, Berkeley

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