General Theory, Computational Physics

Presentations

• Finding Stationary States in Density Functional Theory Using Imaginary Time Propagation

  ORAL

  March 7, 2018, 8:00 AM – March 7, 2018, 8:12 AM

  Presenters

  • Cedric Flamant

    • Department of Physics, Harvard University

  Authors

  • Cedric Flamant

    • Department of Physics, Harvard University

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Physics, Harvard University
    • Department of Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Efstratios Manousakis

    • Florida State Univ
    • Department of Physics and National High Magnetic Field Laboratory, Florida State Unversity
    • National High Magnetic Field Laboratory
    • Physics, Florida State Univ
    • Department of Physics and National High Magnetic Field Laboratory, Florida State University
    • University of Athens, Panepistimioupolis, Zografos, Athens, Greece; Florida State University, Tallahassee, FL, United States; National High Magnetic Field Laboratory

  • Efthimios Kaxiras

    • Department of Physics, Harvard University
    • Harvard Univ
    • Harvard University
    • Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  View abstract →

• Construction of Interatomic Potentials and Mechanical Loss in Nb₂O₅

  ORAL

  March 7, 2018, 8:12 AM – March 7, 2018, 8:24 AM

  Presenters

  • Maher Yazback

    • Department of Physics and Quantum Theory Project, Univ of Florida - Gainesville

  Authors

  • Maher Yazback

    • Department of Physics and Quantum Theory Project, Univ of Florida - Gainesville

  • Chris Billman

    • Department of Physics, University of Florida
    • Department of Physics and Quantum Theory Project, Univ of Florida - Gainesville

  • Alec Mishkin

    • Department of Physics and Quantum Theory Project, Univ of Florida - Gainesville

  • Hai-Ping Cheng

    • University of Florida
    • Department of Physics, University of Florida
    • Department of Physics and Quantum Theory Project, Univ of Florida - Gainesville
    • Department of Physics and QTP, University of Florida

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• Spin–lattice simulations of cobalt and iron–cobalt alloys with LAMMPS

  ORAL

  March 7, 2018, 8:24 AM – March 7, 2018, 8:36 AM

  Presenters

  • Julien Tranchida

    • Sandia Natl Labs

  Authors

  • Julien Tranchida

    • Sandia Natl Labs

  • Aidan Thompson

    • Sandia Natl Labs
    • Center for Computing Research, Sandia Natl Labs

  • Pascal Thibaudeau

    • CEA Le Ripault

  • Attila Cangi

    • Sandia National Laboratories
    • Center for Computing Research, Sandia National Laboratories
    • Sandia Natl Labs

  • Todd Monson

    • Sandia National Laboratories
    • Sandia Natl Labs

  • Eric Langlois

    • Sandia Natl Labs

  • Jamin Pillars

    • Sandia Natl Labs

  View abstract →

• The MULTIBINIT software project

  ORAL

  March 7, 2018, 8:36 AM – March 7, 2018, 8:48 AM

  Presenters

  • Alexandre Martin

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège

  Authors

  • Alexandre Martin

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège

  • Jordan Bieder

    • CEA DAM-DIF

  • Serguei Prokhorenko

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège

  • Philippe Ghosez

    • Université de Liège
    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège

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• Electrical Percolation in Multicomponent Composites: Monte Carlo Simulation and Experiment

  ORAL

  March 7, 2018, 8:48 AM – March 7, 2018, 9:00 AM

  Presenters

  • Xiaojuan Ni

    • Univ of Utah

  Authors

  • Xiaojuan Ni

    • Univ of Utah

  • Chao Hui

    • Life-E, LLC

  • Ninghai Su

    • Life-E, LLC

  • Raymond Cutler

    • Life-E, LLC

  • Feng Liu

    • University of Utah
    • Univ of Utah
    • Department of Materials Science and Engineering, Univ of Utah
    • Department of Materials Science and Engineering, University of Utah

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• Correct initialization and update method of the local simulation for electrostatic interactions

  ORAL

  March 7, 2018, 9:00 AM – March 7, 2018, 9:12 AM

  Presenters

  • Xiaozheng Duan

    • Department of Physics, Michigan Technological University

  Authors

  • Xiaozheng Duan

    • Department of Physics, Michigan Technological University

  • Issei Nakamura

    • Department of Physics, Michigan Technological University
    • Michigan Technological University
    • Physics, Michigan Technological University

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• Information based structure determination of amorphous carbon

  ORAL

  March 7, 2018, 9:12 AM – March 7, 2018, 9:24 AM

  Presenters

  • Bishal Bhattarai

    • Department of Physics and Astronomy, Ohio University

  Authors

  • Bishal Bhattarai

    • Department of Physics and Astronomy, Ohio University

  • Anup Pandey

    • The Chemical and Engineering Materials Division (CEMD), Oak Ridge National Laboratory

  • Parthapratim Biswas

    • Department of Physics and Astronomy, The University of Southern Mississippi

  • David Drabold

    • Department of Physics and Astronomy, Ohio University

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• Design of Metamaterials for Mass Diffusion

  ORAL

  March 7, 2018, 9:24 AM – March 7, 2018, 9:36 AM

  Presenters

  • Juan Restrepo-Flórez

    • School of Chemical and biomolecular engineering / School of Physics , Georgia Inst of Tech

  Authors

  • Juan Restrepo-Flórez

    • School of Chemical and biomolecular engineering / School of Physics , Georgia Inst of Tech

  • Martin Maldovan

    • School of Chemical and biomolecular engineering / School of Physics , Georgia Inst of Tech
    • Georgia Inst of Tech

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• On design of molecular photo-triggers for photochemical decomposition in high explosives

  ORAL

  March 7, 2018, 9:36 AM – March 7, 2018, 9:48 AM

  Presenters

  • Maxim Makeev

    • Department of Chemistry, University of Missouri
    • University of Missouri-Columbia
    • Department of Chemistry, Uviversity of Missouri

  Authors

  • Maxim Makeev

    • Department of Chemistry, University of Missouri
    • University of Missouri-Columbia
    • Department of Chemistry, Uviversity of Missouri

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• Improvement of accuracy of wave-function-matching technique for first-principles electron-transport calculation

  ORAL

  March 7, 2018, 9:48 AM – March 7, 2018, 10:00 AM

  Presenters

  • Tomoya Ono

    • Univ. Tsukuba

  Authors

  • Tomoya Ono

    • Univ. Tsukuba

  • Shigeru Tsukamoto

    • Forschungszentrum Juelich

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• Elucidating the cluster versus crystal growth of the Solid Electrolyte Interphase components

  ORAL

  March 7, 2018, 10:00 AM – March 7, 2018, 10:12 AM

  Presenters

  • Asma Marzouk

    • Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University

  Authors

  • Asma Marzouk

    • Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University

  • Fernando Soto

    • Department of Chemical Engineering, Texas A&M University, College Station

  • Kie Hankins

    • Department of Chemical Engineering, Texas A&M University, College Station

  • Perla Balbuena

    • Department of Chemical Engineering, Texas A&M University, College Station

  • Fadwa El-Mellouhi

    • Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University

  View abstract →

• Enhancing the predictive capability of modified Paschen curve models for direct current field emission assisted (FEA) microdischarges

  ORAL

  March 7, 2018, 10:12 AM – March 7, 2018, 10:24 AM

  Presenters

  • Jiba Dahal

    • Department of Physics , Univ of California - Merced
    • Physics , Univ of California - Merced

  Authors

  • Jiba Dahal

    • Department of Physics , Univ of California - Merced
    • Physics , Univ of California - Merced

  • Venkattraman Ayyaswamy

    • Department of Physics , Univ of California - Merced
    • Physics , Univ of California - Merced

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• Enhancing the electrode potential in Li-ion battery through atomic cluster approach

  ORAL

  March 7, 2018, 10:24 AM – March 7, 2018, 10:36 AM

  Presenters

  • Anoop Kushwaha

    • School of Basic Sciences, Indian Institute of Technology, Bhubaneswar

  Authors

  • Anoop Kushwaha

    • School of Basic Sciences, Indian Institute of Technology, Bhubaneswar

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