Computational Materials Design - Databases and Tools

FOCUS · P12

Presentations

  • PERTURBO: An open-source software for the accelerated discovery of electron scattering and dynamical processes in materials

    ORAL

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    Presenters

    • Luis Agapito

      Caltech, Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech

    Authors

    • Luis Agapito

      Caltech, Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech

    • I-Te Lu

      Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, Caltech

    • Marco Bernardi

      Caltech, Department of Applied Physics and Materials Science, California Institute of Technology, Applied Physics and Materials Science, California Institute of Technology, Department of Applied Physics and Materials Science, Steele Laboratory, California Institute of Technology, Applied Physics and Materials Science, Caltech

    View abstract →

  • Quality Control of Numerical Settings for DFT Calculations and Materials Databases

    ORAL

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    Presenters

    • Björn Bieniek

      Fritz-Haber-Institut der Max-Planck-Gesellschaft

    Authors

    • Christian Carbogno

      Fritz-Haber-Institut der Max-Planck-Gesellschaft, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany

    • Kristian Thygesen

      Technical University of Denmark

    • Björn Bieniek

      Fritz-Haber-Institut der Max-Planck-Gesellschaft

    • Claudia Draxl

      Humboldt Univ, Physics, Humboldt-Universität

    • Luca Ghiringhelli

      Fritz Haber Institute of the Max Planck Society, Theory, Fritz Haber Institute of the Max Planck Society, Theory , Fritz-Haber Institute, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Fritz Haber Institute

    • Andris Gulans

      Physics, Humboldt-Universität

    • Oliver Hofmann

      Graz University of Technology

    • Karsten Jacobsen

      Technical University of Denmark

    • Sven Lubeck

      Physics, Humboldt-Universität

    • Jens Mortensen

      Technical University of Denmark

    • Mikkel Strange

      Technical University of Denmark

    • Elisabeth Wruss

      Graz University of Technology

    • Matthias Scheffler

      Fritz Haber Institute of the Max Planck Society, Theory, Fritz Haber Institute of the Max Planck Society, Fritz-Haber-Institut der Max-Planck-Gesselschaft, Theory , Fritz-Haber Institute, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany, Theory Department, Fritz Haber Institute

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  • PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the Projections of electronic wavefunctions on Atomic Orbital bases (PAO), including characterization of topological materials

    ORAL

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    Presenters

    • Frank Cerasoli

      Physics, Univ of North Texas

    Authors

    • Frank Cerasoli

      Physics, Univ of North Texas

    • Marco Buongiorno Nardelli

      Physics, Univ of North Texas, Physics, University of North Texas, Univ North Texas

    • Marcio Costa

      Physics, Univ of North Texas, Physics, Instituto de Fisica, UFF, Brazilian Nanotechnology National Laboratory (LNNano), CNPEM

    • Stefano Curtarolo

      Material Science, Duke University, Duke University, Material Science, Electrical Engineering, Physics and Chemistry, Duke University

    • Riccardo De Gennaro

      Physics, University of Rome, Tor Vergata

    • Marco Fornari

      Physics, Central Michigan University

    • Laalitha Liyanage

      Physics, Univ of North Texas

    • Andrew Supka

      Physics, Central Michigan University

    • Haihang Wang

      Physics, Univ of North Texas

    View abstract →

  • GBMaker: an efficient and open-source Python library for making grain boundaries

    ORAL

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    Presenters

    • Jianli Cheng

      Department of Nanoengineering, Univ of California - San Diego, Department of NanoEngineering, University of California San Diego, Nanoengineering, Univ of California - San Diego

    Authors

    • Jianli Cheng

      Department of Nanoengineering, Univ of California - San Diego, Department of NanoEngineering, University of California San Diego, Nanoengineering, Univ of California - San Diego

    • Jian Luo

      Department of Nanoengineering, Univ of California - San Diego

    • Kesong Yang

      Department of Nanoengineering, Univ of California - San Diego

    View abstract →

  • Accelerated modeling of electron transport using Bloch waves

    ORAL

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    Presenters

    • Maarten Van de Put

      Univ of Texas, Material Science and Engineering, Univ of Texas, Dallas, Materials science and engineering, Univ of Texas - Dallas

    Authors

    • Maarten Van de Put

      Univ of Texas, Material Science and Engineering, Univ of Texas, Dallas, Materials science and engineering, Univ of Texas - Dallas

    • Massimo Fischetti

      Department of Materials Science and Engineering, The University of Texas at Dallas, Material Science and Engineering, Univ of Texas, Dallas

    • William Vandenberghe

      Material Science and Engineering, Univ of Texas, Dallas, Materials science and engineering, Univ of Texas - Dallas

    View abstract →

  • High-throughput Density-Functional Perturbation Theory phonons for inorganic materials

    ORAL

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    Presenters

    • Guido Petretto

      IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    Authors

    • Guido Petretto

      IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    • Shyam Dwaraknath

      Lawrence Berkeley National Laboratory

    • Henrique Miranda

      Physics and Materials Science Research Unit, University of Luxembourg, IMCN, Université Catholique de Louvain, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, University of Luxembourg

    • Michiel van Setten

      IMCN, Université Catholique de Louvain

    • Matteo Giantomassi

      Univ catholique de Louvain, IMCN, Université Catholique de Louvain

    • Donald Winston

      Energy Technologies Area, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    • Patrick Huck

      Lawrence Berkeley National Laboratory

    • Xavier Gonze

      Univ catholique de Louvain, Institute of Condensed Matter and Nanoscience, ETSF, Université Catholique de Louvain, IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    • Kristin Persson

      Energy Technologies Area, Lawrence Berkeley National Laboratory, UC Berkeley

    • Geoffroy Hautier

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Université catholique de Louvain

    • Gian-Marco Rignanese

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    View abstract →

  • Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation

    ORAL

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    Presenters

    • Timothy Rose

      Materials Science and Engineering, Carnegie Mellon University

    Authors

    • Xiayue Li

      Google

    • Farren Curtis

      Materials Science and Engineering, Carnegie Mellon University

    • Timothy Rose

      Materials Science and Engineering, Carnegie Mellon University

    • Christoph Schober

      Chair for Theoretical Chemistry, Technical University Munich

    • Alvaro Vazquez-Mayagoitia

      ALCF, Argonne National Laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory

    • Harald Oberhofer

      Chair for Theoretical Chemistry, Technical University Munich

    • Noa Marom

      Materials Science and Engineering, Carnegie Mellon University, Carnegie Mellon Univ

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  • Raising the bar for accessibility and sustainability of data published in scientific papers

    ORAL

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    Presenters

    • Marco Govoni

      Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Lab, Argonne National Laboratory; University of Chicago, Insitute for Molecular Engineering and Materials Science Division, Argonne National Lab, Materials Science Division , Argonne National Laboratory, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago

    Authors

    • Marco Govoni

      Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Lab, Argonne National Laboratory; University of Chicago, Insitute for Molecular Engineering and Materials Science Division, Argonne National Lab, Materials Science Division , Argonne National Laboratory, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago

    • Milson Munakami

      Research Computing Center, University of Chicago

    • Aditya Tanikanti

      Institute for Molecular Engineering, University of Chicago

    • Jonathan Skone

      Research Computing Center, University of Chicago

    • Hakizumwami Runesha

      Research Computing Center, University of Chicago

    • Juan De Pablo

      Institute for Molecular Engineering, The University of Chicago, Institute for Molecular Engineering, Univ of Chicago, Institute for molecular engineering, The University of Chicago, University of Chicago, Univ of Chicago, Institute for Molecular Engineering, University of Chicago, The Institute for Molecular Engineering, The University of Chicago, Institute of Molecular Engineering, University of Chicago

    • Giulia Galli

      Institute for Molecular Engineering, University of Chicago, Univ of Chicago, University of Chicago, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, Univ of Chicago

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  • High-throughput hybrid-functional DFT investigation of materials band gaps and formation energies

    ORAL

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    Presenters

    • Mohan Liu

      Northwestern Univ

    Authors

    • Mohan Liu

      Northwestern Univ

    • Vinay Hegde

      Materials Science and Engineering, Northwestern University, Northwestern Univ

    • Christopher Wolverton

      Materials Science and Engineering, Northwestern University, Materials Science & Engineering, Northwestern University, Northwestern Univ, Northwestern University, Materials Science and Engineering, Northwestern Univ, Department of Materials Science and Engineering, Northwestern University

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  • An Electronic Transport Properties Database From High-Throughput Ab-initio Computations

    ORAL

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    Presenters

    • Gian-Marco Rignanese

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    Authors

    • Francesco Ricci

      Univ Catholique de Louvain

    • Wei Chen

      Lawrence Berkeley National Lab

    • Umut Aydemir

      Northwestern University

    • Jeff Snyder

      Northwestern Univ, Northwestern University, Dept. Materials Science and Engineering, Northwestern Univ, Materials Science, Northwestern Universtiy

    • Gian-Marco Rignanese

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    • Anubhav Jain

      Lawrence Berkeley National Lab

    • Geoffroy Hautier

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Université catholique de Louvain

    View abstract →