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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<br>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).<br>M. Chen, D. Neuhauser, R. Baer, and E. Rabani. "Energy Window Stochastic Density Functional Theory." J. Chem. Phys. 151, 114116 (2019).<br>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

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  • 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<br>------------------<br>[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.)<br><br>[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.<br><br>In preparation<br>------------------<br>[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.<br><br>[2] Das, S., and Gavini, V., Accurate core energetics of <c+a> 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

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

    ORAL · Invited

    –

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

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  • 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

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

    ORAL

    –

    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

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