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, 10:00 AM – March 4, 2020, 10:12 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, 10:12 AM – March 4, 2020, 10:24 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, 10:24 AM – March 4, 2020, 10:36 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, 10:36 AM – March 4, 2020, 10:48 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, 10:48 AM – March 4, 2020, 11:00 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, 11:00 AM – March 4, 2020, 11:12 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, 11:12 AM – March 4, 2020, 11:24 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

  View abstract →

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

  ORAL

  March 4, 2020, 11:24 AM – March 4, 2020, 11:36 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, 11:36 AM – March 4, 2020, 11:48 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, 11:48 AM – March 4, 2020, 12:00 PM

  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, 12:00 PM – March 4, 2020, 12:12 PM

  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, 12:12 PM – March 4, 2020, 12:24 PM

  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, 12:24 PM – March 4, 2020, 12:36 PM

  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, 12:36 PM – March 4, 2020, 12:48 PM

  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, 12:48 PM – March 4, 2020, 1:00 PM

  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 →