Computational Materials Design - Databases and Tools

Presentations

• Materials Informatics for the Discovery of Novel 2D Materials

  COFFEE_KLATCH · Invited

  March 7, 2018, 2:30 PM – March 7, 2018, 3:06 PM

  Authors

  • Richard Hennig

    • Univ of Florida - Gainesville
    • University of Florida

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

  ORAL

  March 7, 2018, 3:06 PM – March 7, 2018, 3:18 PM

  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

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

  ORAL

  March 7, 2018, 3:18 PM – March 7, 2018, 3:30 PM

  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

  March 7, 2018, 3:30 PM – March 7, 2018, 3:42 PM

  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

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

  ORAL

  March 7, 2018, 3:42 PM – March 7, 2018, 3:54 PM

  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

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• Accelerated modeling of electron transport using Bloch waves

  ORAL

  March 7, 2018, 3:54 PM – March 7, 2018, 4:06 PM

  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

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• Novel simulation methodologies for accelerated knowledge-based materials design.

  ORAL

  March 7, 2018, 4:06 PM – March 7, 2018, 4:18 PM

  Presenters

  • Igor Abrikosov

    • Linkoping University, Sweden and NUST "MISIS"

  Authors

  • Igor Abrikosov

    • Linkoping University, Sweden and NUST "MISIS"

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

  ORAL

  March 7, 2018, 4:18 PM – March 7, 2018, 4:30 PM

  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

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

  ORAL

  March 7, 2018, 4:30 PM – March 7, 2018, 4:42 PM

  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

  March 7, 2018, 4:42 PM – March 7, 2018, 4:54 PM

  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

  March 7, 2018, 4:54 PM – March 7, 2018, 5:06 PM

  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

  March 7, 2018, 5:06 PM – March 7, 2018, 5:18 PM

  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

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• Automatic Generation of Nonpolar Stoichiometric Slab Models Requiring Surface Reconstruction

  ORAL

  March 7, 2018, 5:18 PM – March 7, 2018, 5:30 PM

  Presenters

  • Yoyo Hinuma

    • Center for Frontier Science, Chiba University

  Authors

  • Yoyo Hinuma

    • Center for Frontier Science, Chiba University

  View abstract →