Theoretical methods and studies

Presentations

• Chaos in nanopores

  ORAL

  March 9, 2018, 2:15 PM – March 9, 2018, 2:27 PM

  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

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

  ORAL

  March 9, 2018, 2:27 PM – March 9, 2018, 2:39 PM

  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, 2:39 PM – March 9, 2018, 2:51 PM

  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, 2:51 PM – March 9, 2018, 3:03 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, 3:03 PM – March 9, 2018, 3:15 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, 3:15 PM – March 9, 2018, 3:27 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, 3:27 PM – March 9, 2018, 3:39 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, 3:39 PM – March 9, 2018, 3:51 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

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• Visualization of dissipative wavepacket dynamics at conical intersections

  ORAL

  March 9, 2018, 3:51 PM – March 9, 2018, 4:03 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, 4:03 PM – March 9, 2018, 4:15 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, 4:15 PM – March 9, 2018, 4:27 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, 4:27 PM – March 9, 2018, 4:39 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

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

  ORAL

  March 9, 2018, 4:39 PM – March 9, 2018, 4:51 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, 4:51 PM – March 9, 2018, 5:03 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

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