Theoretical methods and studies

Presentations

• Chaos in nanopores

  ORAL

  March 9, 2018, 11:15 AM – March 9, 2018, 11:27 AM

  Presenters

  • Vishal Nandigana

    • Mechanical Engineering, Indian Inst of Tech-Madras

  Authors

  • Vishal Nandigana

    • Mechanical Engineering, Indian Inst of Tech-Madras

  • N. Aluru

    • Mechanical Science and Engineering, University of Illinois at Urbana Champaign
    • Univ of Illinois - Urbana
    • University of Illinois at Urbana–Champaign

  View abstract →

• Effective one-dimensional model for counter-ion flow through a viscoelastic, charged nanochannel

  ORAL

  March 9, 2018, 11:27 AM – March 9, 2018, 11:39 AM

  Presenters

  • Mpumelelo Matse

    • Physics, Simon Fraser Univ.

  Authors

  • Mpumelelo Matse

    • Physics, Simon Fraser Univ.

  • Michael Eikerling

    • Chemistry, Simon Fraser Univ.
    • Department of Chemistry, Simon Fraser University

  • Peter Berg

    • Science, UAlberta

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• Geometric effects on fluctuating droplets in curved surfaces

  ORAL

  March 9, 2018, 11:39 AM – March 9, 2018, 11:51 AM

  Presenters

  • Eric Horsley

    • Physics and Astronomy, Univ of Pennsylvania

  Authors

  • Eric Horsley

    • Physics and Astronomy, Univ of Pennsylvania

  • Maxim Lavrentovich

    • Physics and Astronomy, University of Tennessee, Knoxville

  • Randall Kamien

    • Physics and Astronomy, Univ of Pennsylvania
    • University of Pennsylvania

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• DFT Calculations of Motional Effects on NQR Parameters in Molecular Crystals

  ORAL

  March 9, 2018, 11:51 AM – March 9, 2018, 12:03 PM

  Presenters

  • Allen Majewski

    • Department of Physics, University of Florida

  Authors

  • Allen Majewski

    • Department of Physics, University of Florida

  • Chris Billman

    • Department of Physics, University of Florida
    • 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

  • Neil Sullivan

    • Department of Physics, University of Florida
    • Department of Physics and NHMFL, University of Florida

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• Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo

  ORAL

  March 9, 2018, 12:03 PM – March 9, 2018, 12:15 PM

  Presenters

  • Mario Motta

    • Division of Chemistry and Chemical Engineering, Caltech

  Authors

  • Mario Motta

    • Division of Chemistry and Chemical Engineering, Caltech

  • Shiwei Zhang

    • College of William and Mary
    • Physics, The College of William and Mary
    • Department of Physics, The College of William and Mary
    • Department of Physics, College of William and Mary
    • Physics, William & Mary Coll

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• Quantum Thermodynamics for Driven Dissipative Bosonic Systems

  ORAL

  March 9, 2018, 12:15 PM – March 9, 2018, 12:27 PM

  Presenters

  • Maicol Ochoa

    • University of Pennsylvania

  Authors

  • Maicol Ochoa

    • University of Pennsylvania

  • Natalya Zimbovskaya

    • University of Puerto Rico-Humacao

  • Abraham Nitzan

    • University of Pennsylvania

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• Diffusion quantum Monte Carlo study of halogen and chromium-halogen complexes

  ORAL

  March 9, 2018, 12:27 PM – March 9, 2018, 12:39 PM

  Presenters

  • Allison Dzubak

    • Oak Ridge National Lab

  Authors

  • Allison Dzubak

    • 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

  • Valentino Cooper

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

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• FLO-SIC atomic orbital energies

  ORAL

  March 9, 2018, 12:39 PM – March 9, 2018, 12:51 PM

  Presenters

  • 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

  Authors

  • 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

  • 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

  • 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

  • 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

  View abstract →

• Visualization of dissipative wavepacket dynamics at conical intersections

  ORAL

  March 9, 2018, 12:51 PM – March 9, 2018, 1:03 PM

  Presenters

  • Lipeng Chen

    • Department of Chemistry , Tech Univ Muenchen

  Authors

  • Lipeng Chen

    • Department of Chemistry , Tech Univ Muenchen

  • Maxim Gelin

    • Department of Chemistry , Tech Univ Muenchen

  • Wolfgang Domcke

    • Department of Chemistry , Tech Univ Muenchen

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• Anisotropic carrier mobility in two-dimensional materials with tilted Dirac cones: theory and application

  ORAL

  March 9, 2018, 1:03 PM – March 9, 2018, 1:15 PM

  Presenters

  • Ting Cheng

    • Peking Unversity

  Authors

  • Ting Cheng

    • Peking Unversity

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• Molecular, spectral and electronic analysis of three isomeric benzotriazolylpropanamides using theoretical approaches

  ORAL

  March 9, 2018, 1:15 PM – March 9, 2018, 1:27 PM

  Presenters

  • Meryem Evecen

    • Department of Physics, Amasya University

  Authors

  • Meryem Evecen

    • Department of Physics, Amasya University

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• Atomic forces in Fermi-Löwdin local orbital self-interaction correction calculations

  ORAL

  March 9, 2018, 1:27 PM – March 9, 2018, 1:39 PM

  Presenters

  • Koblar Jackson

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University

  Authors

  • Koblar Jackson

    • Physics Department and Science of Advanced Materials PhD 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

  • 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

  • Der-you Kao

    • Physics, University of Maryland-Baltimore County

  • 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 →

• Light-matter interaction in the long-wavelength limit: necessity of the dipole self-energy.

  ORAL

  March 9, 2018, 1:39 PM – March 9, 2018, 1:51 PM

  Presenters

  • Vasil Rokaj

    • Theory, Max Planck Inst Structure & Dynamics of Matter

  Authors

  • Vasil Rokaj

    • Theory, Max Planck Inst Structure & Dynamics of Matter

  • Davis Welakuh

    • Theory, Max Planck Inst Structure & Dynamics of Matter

  • Michael Ruggenthaler

    • Theory, Max Planck Inst Structure & Dynamics of Matter

  • Angel Rubio

    • Max Planck Inst Structure & Dynamics of Matter
    • Theory, Max Planck Inst Structure & Dynamics of Matter
    • University of the Basque Country
    • Theory department, Max Planck Institute for the Structure and Dynamics of Matter
    • Universidad del Pais Vasco
    • Strc Dyn of Matt, Max Plank Insititute
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter

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• Hubbard Interactions From Density-Functional Perturbation Theory

  POSTER

  March 9, 2018, 1:51 PM – March 9, 2018, 2:03 PM

  Presenters

  • Iurii Timrov

    • STI IMX THEOS , École Polytechnique Fédérale de Lausanne
    • STI IMX THEOS, École Polytechnique Fédérale de Lausanne

  Authors

  • Iurii Timrov

    • STI IMX THEOS , École Polytechnique Fédérale de Lausanne
    • STI IMX THEOS, École Polytechnique Fédérale de Lausanne

  • Matteo Cococcioni

    • STI IMX THEOS , École Polytechnique Fédérale de Lausanne

  • Nicola Marzari

    • STI IMX THEOS , École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials, EPFL

  View abstract →