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Real Space Methods for the Electronic Structure Problem: Algorithms

FOCUS · F19 · ID: 381195

Presentations

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

    Invited

    –

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

    ORAL

    –

    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

    –

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

    ORAL

    –

    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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  • An improved method for computing dynamical conductivity

    ORAL

    –

    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

    –

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

    ORAL

    –

    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 →