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Computational Design and Discovery of Novel Materials II

FOCUS · F47 · ID: 46277

Presentations

  • Quantifying uncertainty in DFT energy corrections

    ORAL

    –

    Publication: Wang, A., Kingsbury, R., McDermott, M. et al. A framework for quantifying uncertainty in DFT energy corrections. Sci Rep 11, 15496 (2021)

    Presenters

    • Amanda X Wang

      University of Michigan

    Authors

    • Amanda X Wang

      University of Michigan

    • Ryan Kingsbury

      University of California, Berkeley

    • Matthew McDermott

      University of California, Berkeley

    • Matthew Horton

      Lawrence Berkeley National Laboratory

    • Anubhav Jain

      Lawrence Berkeley National Laboratory

    • Shyue Ping Ong

      University of California, San Diego

    • Shyam Dwaraknath

      Lawrence Berkeley National Laboratory

    • Kristin Persson

      Lawrence Berkeley National Laboratory

    View abstract →

  • Generalized Gibbs' Phase Rule

    ORAL

    –

    Publication: Wenhao Sun, Matt Powell-Palm, 'Generalized Gibbs Phase Rule' Arxiv: 2105.01337 (2021)

    Presenters

    • Wenhao Sun

      University of Michigan

    Authors

    • Wenhao Sun

      University of Michigan

    View abstract →

  • Extracting effective spin-orbit coupling from first principles calculations via the Wannier representation

    ORAL

    –

    Publication: [1] J. Li, Q. Yao, L. Wu, Z. Hu, B. Gao, X. Wan, Q. Liu, "Designing light-element materials with large effective spin-orbit coupling," https://arxiv.org/abs/2107.06691

    Presenters

    • Jiwoong Kim

      Rutgers University

    Authors

    • Jiwoong Kim

      Rutgers University

    • David Vanderbilt

      Rutgers University, Rutgers University, New Brunswick

    View abstract →

  • Ab initio structure prediction accelerated with machine learning interatomic potentials

    ORAL · Invited

    –

    Publication: S. Hajinazar, A. Thorn, E.D. Sandoval, S. Kharabadze, A.N. Kolmogorov, "MAISE: Construction of neural network interatomic models and evolutionary structure optimization", Comput. Phys. Commun. 259, 107679 (2020).

    Presenters

    • Aleksey Kolmogorov

      Binghamton University, Binghamton U.

    Authors

    • Aleksey Kolmogorov

      Binghamton University, Binghamton U.

    View abstract →

  • Development of neural network interatomic potentials for accelerated prediction of stable compounds

    ORAL

    –

    Publication: S. Hajinazar, A. Thorn, E.D. Sandoval, S. Kharabadze, A.N. Kolmogorov <br>MAISE: Construction of neural network interatomic models and evolutionary structure optimization<br>Comput. Phys. Commun. 259, 107679 (2020)

    Presenters

    • Saba Kharabadze

      Binghamton University

    Authors

    • Saba Kharabadze

      Binghamton University

    • Aidan Thorn

      Binghamton University

    • Ernesto D Sandoval

      Binghamton University

    • Samad Hajinazar

      Binghamton University

    • Aleksey Kolmogorov

      Binghamton University, Binghamton U.

    View abstract →

  • First-principles modeling and machine learning of the Gibbs free energy of the Fe-C system in a magnetic field

    ORAL

    –

    Presenters

    • Ming Li

      University of Florida

    Authors

    • Ming Li

      University of Florida

    • Stephen R Xie

      Department of Materials Science and Engineering, University of Florida, KBR Inc., Intelligent Systems Division, NASA Ames Research Center, University of Florida

    • Ajinkya C Hire

      Department of Materials Science and Engineering, University of Florida, University of Florida

    • Richard G. G Hennig

      University of Florida, Department of Materials Science and Engineering, University of Florida, Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, United States

    • Luke Wirth

      University of Illinois at Urbana-Champaign

    • Dallas Trinkle

      University of Illinois at Urbana-Champaign

    View abstract →

  • Pressure-dependent layer-by-layer oxidation of ZrS<sub>2</sub>(001) surface

    ORAL

    –

    Presenters

    • Liqiu Yang

      University of Southern California

    Authors

    • Liqiu Yang

      University of Southern California

    • Subodh C Tiwari

      Univ of Southern California

    • Seong S Jo

      Massachusetts Institute of Technology

    • Sungwook Hong

      California State University, Bakersfield

    • Ankit Mishra

      Univ of Southern California

    • Aravind Krishnamoorthy

      Univ of Southern California, University of Southern California

    • Rajiv K Kalia

      Univ of Southern California

    • Aiichiro Nakano

      Univ of Southern California

    • Rafael Jaramillo

      Massachusetts Institute of Technology MIT

    • Priya Vashishta

      Univ of Southern California, University of Southern California

    View abstract →

  • Three-body tight-binding for the periodic table

    ORAL

    –

    Presenters

    • Kevin F Garrity

      National Institute of Standards and Technology, National Institute of Standards and Tech, NIST

    Authors

    • Kevin F Garrity

      National Institute of Standards and Technology, National Institute of Standards and Tech, NIST

    • Kamal Choudhary

      National Institute of Standards and Tech

    View abstract →