Real Space Methods for the Electronic Structure Problem

FOCUS · F46 · ID: 47294

Presentations

  • Stochastic Density Functional Theory: Real- and Energy-Space Fragmentation for Noise Reduction

    ORAL · Invited

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    Publication: M. Chen, D. Neuhauser, R. Baer, and E. Rabani. "Geometry Optimization of Materials with Stochastic Density Functional Theory", in preparation
    M. Chen, D. Neuhauser, R. Baer, and E. Rabani. "Stochastic Density Functional Theory: Real- and Energy-Space Fragmentation for Noise Reduction." J. Chem. Phys. 154, 204108 (2021).
    M. Chen, D. Neuhauser, R. Baer, and E. Rabani. "Energy Window Stochastic Density Functional Theory." J. Chem. Phys. 151, 114116 (2019).
    M. Chen, D. Neuhauser, R. Baer, and E. Rabani. "Overlapped Embedded Fragment Stochastic Density Functional Theory for Covalently Bonded Materials." J. Chem. Phys. 150, 034106 (2019).

    Presenters

    • Ming Chen

      Purdue U

    Authors

    • Ming Chen

      Purdue U

    • Eran Rabani

      University of California, Berkeley

    • Roi Baer

      Fritz Haber Center of Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

    • Daniel Neuhauser

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

    View abstract →

  • DFT-FE — a massively parallel real-space density functional theory code using higher-order adaptive spectral finite-element discretization, and its large-scale application to study dislocation core energetics in crystalline materials

    ORAL

    –

    Publication: Publications
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    [1] Motamarri, P., Das, S., Rudraraju, S., Ghosh, K., Davydov, D., and Gavini, V., DFT-FE—Parallel adaptive finite-element code for material modeling using density functional theory, Computer Physics Communications, 246, 106853, 2020. (Co-first authored with Motamarri, P.)

    [2] Das, S., Motamarri, P., Gavini, V., Turcksin, B., Li, Y. W., Leback, B., Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system, In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis 1–11, 2019.

    In preparation
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    [1] Das, S., Motamarri, P., Rodgers, D. M., Subramanian, V., and Gavini, V., DFT-FE 1.0—Algorithmic advances and implementation innovations for massively parallel finite-element based Kohn-Sham DFT calculations on hybrid CPU-GPU architectures.

    [2] Das, S., and Gavini, V., Accurate core energetics of pyramidal screw dislocations in magnesium using large-scale electronic structure calculations.

    Presenters

    • Sambit Das

      University of Michigan

    Authors

    • Sambit Das

      University of Michigan

    • Phani Motamarri

      Indian Institute of Science, India

    • Vikram Gavini

      University of Michigan

    View abstract →

  • The Power of TDDFT in Real-Time and Real-Space: From Light Harvesting to Photoemission

    ORAL · Invited

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    Publication: S. Hammon and S. Kümmel, Pump-probe photoemission simulated in real time: Revealing many-particle signatures,
    Phys. Rev. A 104, 012815 (2021)

    J. Kehrer et al., Self-interaction correction, electrostatic, and structural influences on time-dependent density functional theory excitations of bacteriochlorophylls from the light-harvesting complex 2, J. Chem. Phys. 153, 144114 (2020)

    I. Schelter et al., Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2, J. Chem. Phys. 151, 134114 (2019)

    I. Schelter and S. Kümmel, Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron Dynamics, Journal of Chemical Theory and Computation 14 (2018)

    Presenters

    • Stephan Kuemmel

      University of Bayreuth

    Authors

    • Stephan Kuemmel

      University of Bayreuth

    View abstract →

  • Atomic fingerprinting of heteroatoms using noncontact atomic force microscopy

    ORAL

    –

    Publication: Fan, D., Chelikowsky, J. R., Atomic Fingerprinting of Heteroatoms Using Noncontact Atomic Force Microscopy. Small 2021, 2102977. https://doi.org/10.1002/smll.202102977

    Presenters

    • James R Chelikowsky

      University of Texas at Austin, Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA

    Authors

    • Dingxin Fan

      University of Texas at Austin

    • James R Chelikowsky

      University of Texas at Austin, Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA

    View abstract →

  • A first principles investigation of electronic charge distribution in random alloys

    ORAL

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    Presenters

    • Yang Wang

      Pittsburgh Supercomput Ctr

    Authors

    • Yang Wang

      Pittsburgh Supercomput Ctr

    • Mariia Karabin

      Oak Ridge National Lab

    • Markus Eisenbach

      Oak Ridge National Lab

    • George M Stocks

      Oak Ridge National Lab

    • Xianglin Liu

      Oak Ridge National Lab

    • Wasim R Mondal

      Middle Tennessee State University

    • Hanna Terletska

      Middle Tennessee State University, Middle Tennessee State University, TN, USA

    • Ka-Ming Tam

      Louisiana State University, Louisiana State University, LA, USA

    • Wai-Ga D Ho

      Florida State University

    • Vladimir Dobrosavljevic

      Florida State University

    • Liviu Chioncel

      University of Augsburg, Augsburg, Germany, University of Augsburg, Universität Augsburg

    View abstract →