DFT and Beyond VIII

Presentations

• Ultrafast Spin Dynamics with TDDFT

  Invited

  March 5, 2020, 8:00 AM – March 5, 2020, 8:36 AM

  Presenters

  • Peter Elliott

    • Max Born Institute Berlin, Berlin, Germany

  Authors

  • Peter Elliott

    • Max Born Institute Berlin, Berlin, Germany

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• A real-time TDDFT study of CDW phase under femtosecond optical pulse in monolayer 2H-NbSe2

  ORAL

  March 5, 2020, 8:36 AM – March 5, 2020, 8:48 AM

  Presenters

  • Towfiq Ahmed

    • Los Alamos Natl Lab

  Authors

  • Towfiq Ahmed

    • Los Alamos Natl Lab

  • Jian-Xin Zhu

    • Los Alamos National Laboratory
    • Los Alamos National Lab
    • Los Alamos Natl Lab
    • Theoretical Division, Los Alamos National Laboratory

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• Emergence of band gaps, mass enhancement and Jahn-Teller distortions in AFM and PM 3d Oxides from polymorphous DFT

  ORAL

  March 5, 2020, 8:48 AM – March 5, 2020, 9:00 AM

  Presenters

  • Alex Zunger

    • University of Colorado, Boulder
    • University of Colorado Boulder
    • university of colorado

  Authors

  • Alex Zunger

    • University of Colorado, Boulder
    • University of Colorado Boulder
    • university of colorado

  • Julien Varignon

    • CRISMAT, Normandie

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• Characterizing Single-Molecule Magnets using Density Functional Theory

  ORAL

  March 5, 2020, 9:00 AM – March 5, 2020, 9:12 AM

  Presenters

  • Henry Fitzhugh

    • Tulane Univ

  Authors

  • Henry Fitzhugh

    • Tulane Univ

  • James Furness

    • Tulane Univ
    • Tulane University
    • Physics and Engineering Physics, Tulane University

  • Jianwei Sun

    • Tulane Univ
    • Tulane University
    • Physics and Engineering Physics, Tulane University

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• Exchange-correlation magnetic fields in spin-density-functional theory

  ORAL

  March 5, 2020, 9:12 AM – March 5, 2020, 9:24 AM

  Presenters

  • Edward A Pluhar

    • Physics and Astronomy, Univ of Missouri - Columbia

  Authors

  • Edward A Pluhar

    • Physics and Astronomy, Univ of Missouri - Columbia

  • Carsten A. Ullrich

    • Univ of Missouri - Columbia
    • Physics and Astronomy, Univ of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA

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• A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA

  ORAL

  March 5, 2020, 9:24 AM – March 5, 2020, 9:36 AM

  Presenters

  • Marie-Therese Huebsch

    • Graduate School of Frontier Sciences, University of Tokyo

  Authors

  • Marie-Therese Huebsch

    • Graduate School of Frontier Sciences, University of Tokyo

  • Takuya Nomoto

    • University of Tokyo
    • Department of Applied Physics, University of Tokyo
    • Department of Applied Physics, The University of Tokyo

  • Michi-To Suzuki

    • Institute for Materials Research, Tohoku University

  • Ryotaro Arita

    • Applied Physics, University of Tokyo
    • Department of Applied Physics, University of Tokyo
    • University of Tokyo,
    • RIKEN-CEMS
    • University of Tokyo

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• TDDFT for spin waves in two-dimensional systems: orbital-based approximations

  ORAL

  March 5, 2020, 9:36 AM – March 5, 2020, 9:48 AM

  Presenters

  • Matthew Anderson

    • Univ of Missouri - Columbia

  Authors

  • Matthew Anderson

    • Univ of Missouri - Columbia

  • Carsten A. Ullrich

    • Univ of Missouri - Columbia
    • Physics and Astronomy, Univ of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA

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• The effect of removal of self-interaction error on the magnetic exchange couplings

  ORAL

  March 5, 2020, 9:48 AM – March 5, 2020, 10:00 AM

  Presenters

  • Po-Hao Chang

    • University of Texas, El Paso
    • Physics, University of Texas at El Paso
    • George Mason University

  Authors

  • Po-Hao Chang

    • University of Texas, El Paso
    • Physics, University of Texas at El Paso
    • George Mason University

  • Prakash Mishra

    • Computational Science Program, University of Texas at El Paso
    • University of Texas, El Paso

  • Rajendra Zope

    • University of Texas, El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso
    • University of Texas at El Paso

  • Tunna Baruah

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

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• Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule

  ORAL

  March 5, 2020, 10:00 AM – March 5, 2020, 10:12 AM

  Presenters

  • Anri Karanovich

    • Virginia Tech

  Authors

  • Anri Karanovich

    • Virginia Tech

  • Yoh Yamamoto

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

  • Kai Trepte

    • Central Michigan University
    • Physics, Central Michigan University

  • Koblar Jackson

    • Central Michigan University
    • Physics, Central Michigan University
    • Central MIchigan University
    • Central Michigan Univ

  • Rajendra R Zope

    • University of Texas at El Paso
    • University of Texas, El Paso
    • Department of Physics, The University of Texas at El Paso

  • Tunna Baruah

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

  • Kyungwha Park

    • Department of Physics, Virginia Tech
    • Virginia Tech
    • Physics, Virginia Tech

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• Fermi-Lowdin orbital self-interaction correction on magnetic properties of Cu(II)-acetate monohydrate

  ORAL

  March 5, 2020, 10:12 AM – March 5, 2020, 10:24 AM

  Presenters

  • Prakash Mishra

    • Computational Science Program, University of Texas at El Paso
    • University of Texas, El Paso

  Authors

  • Prakash Mishra

    • Computational Science Program, University of Texas at El Paso
    • University of Texas, El Paso

  • Yoh Yamamoto

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

  • Rajendra Zope

    • University of Texas, El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso
    • University of Texas at El Paso

  • Tunna Baruah

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

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