Real Space Methods for the Electronic Structure Problem: Algorithms

Presentations

• Towards an Accurate and Efficient Order-<i>N</i> Framework for Real-Space Condensed-Phase Hybrid Density Functional Theory

  Invited

  March 16, 2021, 11:30 AM – March 16, 2021, 12:06 PM

  Presenters

  • Robert Distasio

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

  Authors

  • Robert Distasio

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

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• Accelerating real-space methods by discontinuous projection

  ORAL

  March 16, 2021, 12:06 PM – March 16, 2021, 12:18 PM

  Presenters

  • John Pask

    • Lawrence Livermore Natl Lab

  Authors

  • John Pask

    • Lawrence Livermore Natl Lab

  • Qimen Xu

    • Georgia Inst of Tech
    • Georgia Institute of Technology

  • Phanish Suryanarayana

    • Georgia Inst of Tech
    • Georgia Institute of Technology

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• Polynomial-filtered Spectrum Slicing Method for Real-space Pseudopotential Density Functional Theory Calculations

  ORAL

  March 16, 2021, 12:18 PM – March 16, 2021, 12:30 PM

  Presenters

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

  Authors

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

  • Kai-Hsin Liou

    • University of Texas at Austin

  • Chao Yang

    • Lawrence Berkeley National Laboratory

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• Space-filling Curves for Real-space Pseudopotential Density Functional Theory Calculations

  ORAL

  March 16, 2021, 12:30 PM – March 16, 2021, 12:42 PM

  Presenters

  • Kai-Hsin Liou

    • University of Texas at Austin

  Authors

  • Kai-Hsin Liou

    • University of Texas at Austin

  • Ariel Biller

    • Weizmann Institute of Science

  • Leeor Kronik

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science
    • Materials, Weizmann Institute of Science

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin

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• Real-space Density Functional Theory for large length and time scales

  ORAL

  March 16, 2021, 12:42 PM – March 16, 2021, 12:54 PM

  Presenters

  • Phanish Suryanarayana

    • Georgia Inst of Tech
    • Georgia Institute of Technology

  Authors

  • Phanish Suryanarayana

    • Georgia Inst of Tech
    • Georgia Institute of Technology

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• General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations

  ORAL

  March 16, 2021, 12:54 PM – March 16, 2021, 1:06 PM

  Presenters

  • Tian Qiu

    • Chemistry, University of Pennsylvania

  Authors

  • Tian Qiu

    • Chemistry, University of Pennsylvania

  • Leeor Kronik

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science
    • Materials, Weizmann Institute of Science

  • Andrew Marshall Rappe

    • Chemistry, University of Pennsylvania
    • University of Pennsylvania
    • Department of Chemistry, University of Pennsylvania

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• Configurational forces in density functional theory calculations using orthogonalized enriched finite elements.

  ORAL

  March 16, 2021, 1:06 PM – March 16, 2021, 1:18 PM

  Presenters

  • Nelson David Rufus

    • University of Michigan

  Authors

  • Nelson David Rufus

    • University of Michigan

  • Vikram Gavini

    • University of Michigan

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• Boost Efficiency for Stochastic Density Functional Theory with a Unified Strategy

  ORAL

  March 16, 2021, 1:18 PM – March 16, 2021, 1:30 PM

  Presenters

  • Ming Chen

    • University of California, Berkeley

  Authors

  • Ming Chen

    • University of California, Berkeley

  • Roi Baer

    • Institute of Chemistry, The Hebrew University of Jerusalem

  • Daniel Neuhauser

    • Department of Chemistry and Biochemistry, University of California, Los Angeles

  • Eran Rabani

    • University of California, Berkeley

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• An improved method for computing dynamical conductivity

  ORAL

  March 16, 2021, 1:30 PM – March 16, 2021, 1:42 PM

  Presenters

  • Minsu Ghim

    • Department of Physics and Astronomy, Seoul National University

  Authors

  • Minsu Ghim

    • Department of Physics and Astronomy, Seoul National University

  • Ji Hoon Ryoo

    • Seoul National University
    • Department of Physics and Astronomy, Seoul National University

  • Cheol-Hwan Park

    • Center for Correlated Electron Systems, Institute for Basic Science, Seoul National University
    • IBS-CCES, Seoul National University

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• Enabling Linear Scaling Exact Exchange for Heterogeneous Systems

  ORAL

  March 16, 2021, 1:42 PM – March 16, 2021, 1:54 PM

  Presenters

  • Hsin-Yu Ko

    • Chemistry and Chemical Biology, Cornell University
    • Princeton University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  Authors

  • Hsin-Yu Ko

    • Chemistry and Chemical Biology, Cornell University
    • Princeton University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Zachary Sparrow

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Marcos Andrade

    • Princeton University
    • Department of Chemistry, Princeton University

  • Owen L. Crane

    • Department of Chemistry and Chemical Biology, Cornell University

  • Brian Ernst

    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Peace Kotamnives

    • Department of Chemistry and Chemical Biology, Cornell University

  • Yan Yang

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Yang Yang

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

  • Eric G. Fuemmeler

    • Department of Chemistry and Chemical Biology, Cornell University

  • Robert Distasio

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

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• Maximally Localized Wannier Functions for Strictly Local Projectors

  ORAL

  March 16, 2021, 1:54 PM – March 16, 2021, 2:06 PM

  Presenters

  • Pratik Sathe

    • University of California, Los Angeles

  Authors

  • Pratik Sathe

    • University of California, Los Angeles

  • Fenner Harper

    • University of California, Los Angeles

  • Rahul Roy

    • University of California, Los Angeles

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• Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo

  ORAL

  March 16, 2021, 2:06 PM – March 16, 2021, 2:18 PM

  Presenters

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • The University of Iowa

  Authors

  • Hayley Petras

    • The University of Iowa
    • Department of Chemistry, University of Iowa

  • William Van Benschoten

    • Department of Chemistry, University of Iowa
    • The University of Iowa

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • The University of Iowa

  View abstract →