Computational Discovery and Design of Novel Materials I

Presentations

• Combining first principles modeling, experimental inputs, and machine learning for nanocatalysts design

  ORAL

  March 13, 2017, 8:00 AM – March 13, 2017, 8:12 AM

  Authors

  • Fatih Sen

    • Argonne National Lab

  • Spencer Hills

    • Argonne National Lab

  • Alper Kinaci

    • Argonne National Lab

  • Badri Narayanan

    • Argonne National Lab

  • Michael Davis

    • Argonne National Lab

  • Stephen Gray

    • Argonne Natl Lab

  • Subramanian Sankaranarayanan

    • Argonne National Lab

  • Maria Chan

    • Argonne Natl Lab
    • Argonne National Lab
    • ANL
    • Argonne National Laboratory

  View abstract →

• Automatic high-throughput screening of colloidal crystals using machine learning

  ORAL

  March 13, 2017, 8:12 AM – March 13, 2017, 8:24 AM

  Authors

  • Matthew Spellings

    • Univ of Michigan - Ann Arbor

  • Sharon C. Glotzer

    • Univ of Michigan - Ann Arbor

  View abstract →

• Comparative Analysis of Particle Swarm and Differential Evolution via Tuning on Ultrasmall Titanium Oxide Nanoclusters

  ORAL

  March 13, 2017, 8:24 AM – March 13, 2017, 8:36 AM

  Authors

  • Eric Inclan

    • Georgia Inst of Tech

  • Jack Lassester

    • Middle Tennessee State University

  • David Geohegan

    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

  • Mina Yoon

    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

  View abstract →

• Using Machine Learning to Improve Cluster Expansion Predictions

  ORAL

  March 13, 2017, 8:36 AM – March 13, 2017, 8:48 AM

  Authors

  • Wiley Morgan

    • Brigham Young University

  • Kevin Francis

    • University of West Florida

  • Gus Hart

    • Brigham Young University
    • Brigham Young Univ - Provo

  View abstract →

• Why is Formation Enthalpy Bad for Cluster Expansion Fitting?

  ORAL

  March 13, 2017, 8:48 AM – March 13, 2017, 9:00 AM

  Authors

  • Andrew Nguyen

    • Brigham Young Univ - Provo

  • Mark Transtrum

    • Brigham Young University
    • Brigham Young Univ - Provo

  • Gus Hart

    • Brigham Young University
    • Brigham Young Univ - Provo

  View abstract →

• Invariant Representations for Robust Materials Prediction

  ORAL

  March 13, 2017, 9:00 AM – March 13, 2017, 9:12 AM

  Authors

  • Gus Hart

    • Brigham Young University
    • Brigham Young Univ - Provo

  • Conrad Rosenbrock

    • Brigham Young University

  • Gabor Csanyi

    • Cambridge University

  View abstract →

• TBD - Computational Discovery and Design of Novel Materials

  COFFEE_KLATCH · Invited

  March 13, 2017, 9:12 AM – March 13, 2017, 9:48 AM

  Authors

  • Risi Kondor

    • University Chicago

  View abstract →

• Invariance to deformations: A new representation for materials space

  ORAL

  March 13, 2017, 9:48 AM – March 13, 2017, 10:00 AM

  Authors

  • Chandramouli Nyshadham

    • Brigham Young University

  • Gus Hart

    • Brigham Young University
    • Brigham Young Univ - Provo

  View abstract →

• Geometric space - the extension of extremely dense unit cells

  ORAL

  March 13, 2017, 10:00 AM – March 13, 2017, 10:12 AM

  Authors

  • Antony Bourdillon

    • Retired

  View abstract →

• Making Sense of the Multitude of Brillouin Zone Integration Methods

  ORAL

  March 13, 2017, 10:12 AM – March 13, 2017, 10:24 AM

  Authors

  • Jeremy Jorgensen

    • Brigham Young University

  • Gus Hart

    • Brigham Young University
    • Brigham Young Univ - Provo

  View abstract →

• Enhancements to the $k$-point grid server: generating highly efficient grids through the use of informatics

  ORAL

  March 13, 2017, 10:24 AM – March 13, 2017, 10:36 AM

  Authors

  • Pandu Wisesa

    • Johns Hopkins University

  • Wan Wan

    • Johns Hopkins University

  • Tim Mueller

    • Johns Hopkins University
    • Johns Hopkins University Whiting School of Engineering

  View abstract →

• A Computational Framework for Automation of Point Defect Calculations

  ORAL

  March 13, 2017, 10:36 AM – March 13, 2017, 10:48 AM

  Authors

  • Anuj Goyal

    • Colorado School of Mines, Golden, Colorado 80401

  • Prashun Gorai

    • Colorado School of Mines, Golden, Colorado 80401

  • Haowei Peng

    • National Renewable Energy Laboratory, Golden, Colorado 80401

  • Stephan Lany

    • Natl Renewable Energy Laboratory
    • National Renewable Energy Laboratory, Golden, CO 80401
    • National Renewable Energy Laboratory, Golden, Colorado 80401

  • Vladan Stevanovic

    • Colorado School of Mines, National Renewable Energy Lab (NREL)
    • Colorado School of Mines, Golden, Colorado 80401

  View abstract →

• Accurate atomistic potentials and training sets for boron-nitride nanostructures

  ORAL

  March 13, 2017, 10:48 AM – March 13, 2017, 11:00 AM

  Authors

  • Isaac Tamblyn

    • National Research Council of Canada, University of Ontario Inst. of Tech

  View abstract →