Electronic Structure Methods and Quantum Many-body Systems

Presentations

• Low-Scaling MP2 for Solids

  ORAL

  March 7, 2018, 2:30 PM – March 7, 2018, 2:42 PM

  Presenters

  • Tobias Schaefer

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna

  Authors

  • Tobias Schaefer

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna

  • Georg Kresse

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna
    • Faculty of Physics, University of Vienna

  View abstract →

• Independent Operators for Interacting Electrons

  ORAL

  March 7, 2018, 2:42 PM – March 7, 2018, 2:54 PM

  Presenters

  • Roger Haydock

    • Department of Physics, University of Oregon

  Authors

  • Roger Haydock

    • Department of Physics, University of Oregon

  View abstract →

• On the question of the total energy in FLO-SIC calculations

  ORAL

  March 7, 2018, 2:54 PM – March 7, 2018, 3:06 PM

  Presenters

  • Kushantha Withanage

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  Authors

  • Kushantha Withanage

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Kai Trepte

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Koblar Jackson

    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Juan Peralta

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  View abstract →

• Localized and Randomized Algorithms for Electronic Structure

  ORAL

  March 7, 2018, 3:06 PM – March 7, 2018, 3:18 PM

  Presenters

  • Jonathan Moussa

    • Sandia National Laboratories

  Authors

  • Jonathan Moussa

    • Sandia National Laboratories

  • Andrew Baczewski

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

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• Accurate simulation of weakly-Bound Dipole Anions

  ORAL

  March 7, 2018, 3:18 PM – March 7, 2018, 3:30 PM

  Presenters

  • Can Ataca

    • Department of Physics, Univ of Maryland-Baltimore County

  Authors

  • Can Ataca

    • Department of Physics, Univ of Maryland-Baltimore County

  • Hongxia Hao

    • Department of Chemistry, Brown University

  • Brenda Rubenstein

    • Department of Chemistry, Brown University
    • Chemistry, Brown Univ

  View abstract →

• Quantum Optimal Control of Interacting Multi-Rotor Systems

  ORAL

  March 7, 2018, 3:30 PM – March 7, 2018, 3:42 PM

  Presenters

  • Alicia Magann

    • Princeton University

  Authors

  • Alicia Magann

    • Princeton University

  • Linhan Chen

    • Princeton University

  • Tak-San Ho

    • Princeton University

  • Herschel Rabitz

    • Princeton University

  View abstract →

• Bayesian Calibration assisted by Markov Chain Monte Carlo sampling of parameter space of J and U values in DFT+U: Applications for Fe, Mn and Cu based compounds

  ORAL

  March 7, 2018, 3:42 PM – March 7, 2018, 3:54 PM

  Presenters

  • Pedram Tavadze

    • Department of Physics and Astronomy, West Virginia Univ
    • Department of Physics and Astronomy, West Virginia University

  Authors

  • Pedram Tavadze

    • Department of Physics and Astronomy, West Virginia Univ
    • Department of Physics and Astronomy, West Virginia University

  • Thomas Harris

    • Department of Physics and Astronomy, West Virginia University

  • David Mebane

    • Mechanical and Aerospace Engineering, West Virginia University

  • Aldo Romero

    • West Virginia Univ
    • Department of Physics and Astronomy, West Virginia University
    • West Virginia University

  View abstract →

• Relative Energies and Electronic Structure of CoO Polymorphs Through ab-Initio Diffusion Quantum Monte Carlo Method

  ORAL

  March 7, 2018, 3:54 PM – March 7, 2018, 4:06 PM

  Presenters

  • Kayahan Saritas

    • Materials Science and Technology Division, Oak Ridge National Lab

  Authors

  • Kayahan Saritas

    • Materials Science and Technology Division, Oak Ridge National Lab

  • Jaron Krogel

    • Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • Fernando Reboredo

    • Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Lab

  View abstract →

• Time Step Bias Improvement in Fixed-Node Diffusion Monte Carlo : a Size Consistent and System Independent Solution

  ORAL

  March 7, 2018, 4:06 PM – March 7, 2018, 4:18 PM

  Presenters

  • Ye Luo

    • Argonne Leadership Computing Facility, Argonne National Laboratory

  Authors

  • Ye Luo

    • Argonne Leadership Computing Facility, Argonne National Laboratory

  View abstract →

• Magnetic Moment of particles at finite temperature and density

  ORAL

  March 7, 2018, 4:18 PM – March 7, 2018, 4:30 PM

  Presenters

  • Samina Masood

    • Univ of Houston - Clear Lake
    • Physics, Univ of Houston - Clear Lake
    • Physical and Applied Sciences, Univ of Houston - Clear Lake
    • Department of Physical and Applied Sciences, University of Houston - Clear Lake
    • University of Houston - Clear Lake

  Authors

  • Samina Masood

    • Univ of Houston - Clear Lake
    • Physics, Univ of Houston - Clear Lake
    • Physical and Applied Sciences, Univ of Houston - Clear Lake
    • Department of Physical and Applied Sciences, University of Houston - Clear Lake
    • University of Houston - Clear Lake

  View abstract →

• Strong-Coupling Model for Pulsed Light Propagation and Quantum Kinetics of Driven Electron-Hole Plasma in Quantum Wires

  ORAL

  March 7, 2018, 4:30 PM – March 7, 2018, 4:42 PM

  Presenters

  • Danhong Huang

    • US Air Force Research Lab (AFRL/RVSWS)
    • Space Vehicles Directorate, Air Force Research Lab
    • Space Vehicles Directorate, US Air Force Research Lab
    • US Air Force Research Laboratory

  Authors

  • Danhong Huang

    • US Air Force Research Lab (AFRL/RVSWS)
    • Space Vehicles Directorate, Air Force Research Lab
    • Space Vehicles Directorate, US Air Force Research Lab
    • US Air Force Research Laboratory

  • Jeremy Gulley

    • Department of Physics, Kennesaw State University

  View abstract →

• Magnetic Exchange Couplings from Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximations

  ORAL

  March 7, 2018, 4:42 PM – March 7, 2018, 4:54 PM

  Presenters

  • Rajendra Joshi

    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy

  Authors

  • Rajendra Joshi

    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy

  • Kushantha Withanage

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Kai Trepte

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Koblar Jackson

    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Juan Peralta

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  View abstract →

• Analytic Interatomic Forces in the Random Phase Approximation

  ORAL

  March 7, 2018, 4:54 PM – March 7, 2018, 5:06 PM

  Presenters

  • Benjamin Ramberger

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna

  Authors

  • Benjamin Ramberger

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna

  • Georg Kresse

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna
    • Faculty of Physics, University of Vienna

  View abstract →

• Applying Distortion Symmetries to the Calculation of Minimum Energy Pathways in Ferroelectric Switching

  ORAL

  March 7, 2018, 5:06 PM – March 7, 2018, 5:18 PM

  Presenters

  • Jason Munro

    • Materials Science and Engineering, The Pennsylvania State University

  Authors

  • Jason Munro

    • Materials Science and Engineering, The Pennsylvania State University

  • Haricharan Padmanabhan

    • Materials Science and Engineering, The Pennsylvania State University

  • Vincent Liu

    • Materials Science and Engineering, The Pennsylvania State University

  • Long-Qing Chen

    • MSE, Penn State University
    • Materials Science and Engineering, The Pennsylvania State University
    • Department of Materials Science & Engineering, The Pennsylvania State University

  • Brian VanLeeuwen

    • Materials Science and Engineering, The Pennsylvania State University

  • H. Akamatsu

    • Pennsylvania State University
    • Institute for Materials Chemistry and Engineering, Kyushu University

  • Venkatraman Gopalan

    • Department of Materials Science and Engineering, Pennsylvania State Univ
    • Materials Science and Engineering, The Pennsylvania State University
    • Materials Science and Engineering, Pennsylvania State Univ
    • Materials Science and Engineering, Penn State University

  • Ismaila Dabo

    • MATSE, Penn State University-University Park
    • Materials Science and Engineering, The Pennsylvania State University
    • Materials Science and Engineering, Pennsylvania State Univ

  View abstract →

• Gaussian process based optimization of molecules and solids using noisy energy surfaces from Quantum Monte Carlo

  ORAL

  March 7, 2018, 5:18 PM – March 7, 2018, 5:30 PM

  Presenters

  • Paul Kent

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

  Authors

  • Paul Kent

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

  • Andreas Tillack

    • Oak Ridge National Lab

  • Richard Archibald

    • Oak Ridge National Lab

  View abstract →