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Electronic Structure Methods I

ORAL · W59 · ID: 1067948

Presentations

  • Tensor-based approach to accelerate exact exchange calculations in DFT

    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

    View abstract →

  • Real-Space, Real-Time Approach to Quantum Electrodynamical Density Functional Theory

    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

    View abstract →

  • Approximate range-separated DFT for the band structure of complex materials

    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

    View abstract →

  • Hybrid functionals for heterogenous materials

    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

    View abstract →

  • Noncollinear relativistic Hubbard parameters and DFT+U with ultrasoft pseudopotentials

    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

    View abstract →

  • Real-space methods for electronic structure calculations of 100,000 atoms and beyond

    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).<br>[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).<br>[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

    View abstract →

  • The quantum-classical boundary in pharma-relevant quantum chemistry calculations

    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

    View abstract →

  • Snapshot-based detection of hidden off-diagonal long range order in fractional quantum hall states on lattices

    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

    View abstract →

  • Midgap state requirements for optically active quantum defects

    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

    View abstract →