Machine Learning and Computational Modeling for Energy Materials

Presentations

• Devlopment of a Machine-Learned Density Functional Tight Binding for TiH₂ Bulk and Surface Chemistry

  ORAL

  March 4, 2020, 8:00 AM – March 4, 2020, 8:12 AM

  Presenters

  • Nir Goldman

    • Lawrence Livermore Natl Lab

  Authors

  • Nir Goldman

    • Lawrence Livermore Natl Lab

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• Molecular Dynamics Modeling of Plasma Material Interactions using Machine Learned Interatomic Potentials

  ORAL

  March 4, 2020, 8:12 AM – March 4, 2020, 8:24 AM

  Presenters

  • Mary Alice Cusentino

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  Authors

  • Mary Alice Cusentino

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  • Mitchell Wood

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

  • Aidan Thompson

    • Sandia National Laboratories
    • Computational Multiscale, Sandia National Laboratories

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• Machine learning modeling of the Curie temperature for ferromagnetic intermetallics

  ORAL

  March 4, 2020, 8:24 AM – March 4, 2020, 8:36 AM

  Presenters

  • Hongbin Zhang

    • Technische Universitat Darmstadt
    • Institut für Materialwissenschaft, Technische Universität Darmstadt

  Authors

  • Hongbin Zhang

    • Technische Universitat Darmstadt
    • Institut für Materialwissenschaft, Technische Universität Darmstadt

  • Teng Long

    • Technische Universitat Darmstadt

  • Nuno Fortunato

    • Technische Universitat Darmstadt

  • Yixuan Zhang

    • Technische Universitat Darmstadt

  • Oliver Gutfleisch

    • Technische Universitat Darmstadt

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• Comparison of Classical Molecular Dynamics and <i>Ab initio</i> Molecular Dynamics with Different Equilibration Methods for Modeling Solvent - Lithium Salt Systems in Lithium Air Batteries

  ORAL

  March 4, 2020, 8:36 AM – March 4, 2020, 8:48 AM

  Presenters

  • Emily Crabb

    • Massachusetts Institute of Technology MIT

  Authors

  • Emily Crabb

    • Massachusetts Institute of Technology MIT

  • Arthur France-Lanord

    • Massachusetts Institute of Technology MIT
    • Materials Science And Engineering, Massachusetts Institute of Technology MIT

  • Graham Michael Leverick

    • Massachusetts Institute of Technology MIT

  • Ryan Stephens

    • Shell International Exploration & Production Inc.

  • Yang Shao-Horn

    • Massachusetts Institute of Technology MIT

  • Jeffrey C Grossman

    • Massachusetts Institute of Technology MIT
    • Materials Science And Engineering, Massachusetts Institute of Technology MIT

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• Benchmarking SCAN functional for two-dimensional crystal structures

  ORAL

  March 4, 2020, 8:48 AM – March 4, 2020, 9:00 AM

  Presenters

  • Gracie Chaney

    • Univ of Maryland-Baltimore County

  Authors

  • Gracie Chaney

    • Univ of Maryland-Baltimore County

  • Daniel Wines

    • Physics, University of Maryland Baltimore County
    • Univ of Maryland-Baltimore County

  • Jaron Kropp

    • Univ of Maryland-Baltimore County
    • University of Maryland, Baltimore County

  • Fatih Ersan

    • Physics, University of Maryland Baltimore County
    • Univ of Maryland-Baltimore County

  • Can Ataca

    • Univ of Maryland-Baltimore County
    • Physics, University of Maryland Baltimore County

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• Theoretical study on the electric-double layer formed at interlayer of transition-metal-carbide MXene by quantum-classical hybrid interface simulation

  ORAL

  March 4, 2020, 9:00 AM – March 4, 2020, 9:12 AM

  Presenters

  • Yasunobu Ando

    • CD-FMat, AIST
    • AIST
    • National Institute of Advanced Industrial Science and Technology

  Authors

  • Yasunobu Ando

    • CD-FMat, AIST
    • AIST
    • National Institute of Advanced Industrial Science and Technology

  • Masashi Okubo

    • The University of Tokyo

  • Minoru Otani

    • CD-FMat, AIST
    • National Institute of Advanced Industrial Science and Technology (AIST), Japan

  • Atsuo Yamada

    • The University of Tokyo

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• First-principles analysis of band offsets, phase stability, and alkali incorporation in (Ag,Cu)(In,Ga)Se₂ solar cells

  ORAL

  March 4, 2020, 9:12 AM – March 4, 2020, 9:24 AM

  Presenters

  • Kostiantyn Sopiha

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

  Authors

  • Kostiantyn Sopiha

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

  • Jes Larsen

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

  • Jan Keller

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

  • Marika Edoff

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

  • Charlotte Platzer-Björkman

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

  • Clas Persson

    • Department of Physics/Centre for Materials Science and Nanotechnology, University of Oslo

  • Jonathan Scragg

    • Ångström Solar Center, Division of Solid State Electronics, Uppsala University

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• Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

  ORAL

  March 4, 2020, 9:24 AM – March 4, 2020, 9:36 AM

  Presenters

  • Francesca Tavazza

    • National Institute of Standards and Technology
    • Materials Measurement Lab, National Institute of Standards and Technology
    • MML, NIST

  Authors

  • Francesca Tavazza

    • National Institute of Standards and Technology
    • Materials Measurement Lab, National Institute of Standards and Technology
    • MML, NIST

  • Kamal Choudhary

    • Materials Measurement Lab, National Institute of Standards and Technology

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• Electrical property dominated promising half-Heusler thermoelectrics through high-throughput material computations

  ORAL

  March 4, 2020, 9:36 AM – March 4, 2020, 9:48 AM

  Presenters

  • Shuping Guo

    • Institute of Solid State Physics, Chinese Academy of Sciences

  Authors

  • Shuping Guo

    • Institute of Solid State Physics, Chinese Academy of Sciences

  • Tiantian Jia

    • Institute of Solid State Physics, Chinese Academy of Sciences

  • Shashwat Anand

    • Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

  • Yongsheng Zhang

    • Institute of Solid State Physics, Chinese Academy of Sciences

  • Jeff Snyder

    • Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

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• Computational Discovery of an Enormous Class of Stable Quaternary Chalcogenides with Very Low Lattice Thermal Conductivity

  ORAL

  March 4, 2020, 9:48 AM – March 4, 2020, 10:00 AM

  Presenters

  • Koushik Pal

    • Northwestern University

  Authors

  • Koushik Pal

    • Northwestern University

  • Christopher Mark Wolverton

    • Northwestern University

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• Electron-phonon scattering effects on the transport properties of ZrS₂ from first-principles

  ORAL

  March 4, 2020, 10:00 AM – March 4, 2020, 10:12 AM

  Presenters

  • Hitoshi Mori

    • Osaka Univ

  Authors

  • Hitoshi Mori

    • Osaka Univ

  • Masayuki Ochi

    • Physics, Osaka University
    • Department of Physics, Osaka University
    • Osaka Univ
    • Osaka University

  • Kazuhiko Kuroki

    • Department of Physics, Graduate School of Science, Osaka University
    • Department of Physics, Osaka University
    • Osaka Univ
    • Osaka University

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• Li and Na migration in Guest-free, type I clathrates evaluated via ab initio methods

  ORAL

  March 4, 2020, 10:12 AM – March 4, 2020, 10:24 AM

  Presenters

  • Xihong Peng

    • Arizona State University
    • Arizona State Univ

  Authors

  • Xihong Peng

    • Arizona State University
    • Arizona State Univ

  • Andrew Dopilka

    • Arizona State Univ

  • Candace Chan

    • Arizona State Univ

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• Effect of Bulk Diffusivities of Co-solvents on the Microscopic Dynamics of an Ionic Liquid

  ORAL

  March 4, 2020, 10:24 AM – March 4, 2020, 10:36 AM

  Presenters

  • Naresh C Osti

    • Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
    • Neutron Scattering Division, Oak Ridge National Laboratory

  Authors

  • Naresh C Osti

    • Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
    • Neutron Scattering Division, Oak Ridge National Laboratory

  • Ray Matsumoto

    • Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA
    • Chemical and Biomolecular Engineering, Vanderbilt University
    • Vanderbilt University

  • Matthew Thompson

    • Chemical and Biomolecular Engineering, Vanderbilt University
    • Vanderbilt University

  • Peter Thomas Cummings

    • Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA
    • Chemical and Biomolecular Engineering, Vanderbilt University
    • Vanderbilt University

  • Madhusudan Tyagi

    • Neutron-Condensed Matter Science Group, National Institute of Standards and Technology
    • Center for Neutron Research, NIST
    • NIST Center for Neutron Research, National Institute of Standards and Technology
    • NIST Center for Neutron Research, National Institute of Standards & Technology
    • National Institute of Standards and Technology
    • NIST Center for Neutron Research

  • Eugene Mamontov

    • Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
    • Oak Ridge National Laboratory
    • Neutron Scattering Division, Oak Ridge National Laboratory
    • Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory

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• Properties of V₂O₅ polymorphs from first principles

  ORAL

  March 4, 2020, 10:36 AM – March 4, 2020, 10:48 AM

  Presenters

  • Sakthi Kasthurirengan

    • Univ of Kansas

  Authors

  • Sakthi Kasthurirengan

    • Univ of Kansas

  • Hartwin Peelaers

    • Department of Physics and Astronomy, University of Kansas
    • Univ of Kansas
    • Department of Physics & Astronomy, University of Kansas

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• Computational Design and Study of Small D-A Type Organic Molecule with Ambipolar Characteristics and Rich Linear and Non-Linear Optical Properties

  ORAL

  March 4, 2020, 10:48 AM – March 4, 2020, 11:00 AM

  Presenters

  • Dwaipayan Chakraborty

    • Shiv Nadar Univ

  Authors

  • Dwaipayan Chakraborty

    • Shiv Nadar Univ

  • Priya Johari

    • Department of Physics, Shiv Nadar University, India.
    • Shiv Nadar Univ

  View abstract →