Density Functional Theory IV: Applications in Material Systems

Presentations

• Hybrid density-functional theory beyond old limits

  ORAL · Invited

  March 20, 2025, 11:30 AM – March 20, 2025, 12:06 PM

  Publication: [1] Sebastian Kokott, Florian Merz, Yi Yao, Christian Carbogno, Mariana Rossi, Ville Havu, Markus Rampp, Matthias Scheffler, and Volker Blum, "Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms," The Journal of Chemical Physics, Vol. 161, issue 02, 024112 (2024).
  https://doi.org/10.1063/5.0208103

  Presenters

  • Volker Blum

    • Duke University

  Authors

  • Volker Blum

    • Duke University

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• Orbital-resolved DFT+U for accurate predictions of Prussian blue analogues

  ORAL

  March 20, 2025, 12:06 PM – March 20, 2025, 12:18 PM

  Presenters

  • Eric Macke

    • University of Bremen

  Authors

  • Eric Macke

    • University of Bremen

  • Sara Sfiligoi

    • University of Bremen and Fraunhofer Institute for Manufacturing Technology and Advanced Materials – IFAM

  • Iurii Timrov

    • Paul Scherrer Institut
    • Paul Scherrer Institute

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

  • Fabio La Mantia

    • University of Bremen and Fraunhofer Institute for Manufacturing Technology and Advanced Materials – IFAM

  • Lucio Colombi Ciacchi

    • University of Bremen

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• The role of electronic bandwidth in oxide materials

  ORAL

  March 20, 2025, 12:18 PM – March 20, 2025, 12:30 PM

  Presenters

  • Aurland Watkins

    • University of California Santa Barbara

  Authors

  • Aurland Watkins

    • University of California Santa Barbara

  • Ram Seshadri

    • University of California, Santa Barbara

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• Topological Surface States and Catalytic Behavior: A density functional investigation of hydrogen adsorption on Weyl semimetals

  ORAL

  March 20, 2025, 12:30 PM – March 20, 2025, 12:42 PM

  Presenters

  • Luis Fernando Martinez-Gomez

    • Emory University

  Authors

  • Luis Fernando Martinez-Gomez

    • Emory University

  • Raphael F Ribeiro

    • Emory University

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• Twisted Type-II Rashba Homobilayers: A New Platform for Tunable Topological Moiré Flat Bands

  ORAL

  March 20, 2025, 12:42 PM – March 20, 2025, 12:54 PM

  Presenters

  • Xilong Xu

    • Washington University, St. Louis

  Authors

  • Xilong Xu

    • Washington University, St. Louis

  • Li Yang

    • Washington University, St. Louis

  • Haonan Wang

    • Washington University, St. Louis

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• Tuning Electronic Properties of 3C-SiC with Sodium and Mixed Li/Na/H Passivation: A Theoretical Study

  ORAL

  March 20, 2025, 12:54 PM – March 20, 2025, 1:06 PM

  Presenters

  • Saravana Prakash Thirumuruganandham

    • SMARTCO
    • SMARTCO, Director of Software Development, Catalina Aldaz N34-131 y Portugal, Edificio La Suiza 6to Piso, Quito codigo postal-170504

  Authors

  • Saravana Prakash Thirumuruganandham

    • SMARTCO
    • SMARTCO, Director of Software Development, Catalina Aldaz N34-131 y Portugal, Edificio La Suiza 6to Piso, Quito codigo postal-170504

  • José Luis Cuevas

    • Universidad Tecnológica Emiliano Zapata del Estado de Morelos

  • Miguel Ojeda martinez

    • Universidad de Guadalajara

  • Ixchel Parola

    • TecNM/Tecnológico de Estudios Superiores de Chimalhuacán

  • Fabian Rodolfo Jiménez Patiño

    • NFInnovations, CTO & Co-Founder

  • Estela Sarmiento-Bustos

    • División Académica de Mecánica Industrial, Av. Universidad Tecnológica

  • Ixchel Parola Contreras

    • TecNM/Tecnológico de Estudios Superiores de Chimalhuacán

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• Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2

  ORAL

  March 20, 2025, 1:06 PM – March 20, 2025, 1:18 PM

  Publication: Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2
  

  Presenters

  • Ning Mao

    • Max Planck Institute for Chemical Physics of Solids
    • Max-Planck-Institute for Chemical Physics of Solids

  Authors

  • Ning Mao

    • Max Planck Institute for Chemical Physics of Solids
    • Max-Planck-Institute for Chemical Physics of Solids

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• First-principles study of layer-resolved anomalous Hall conductivity in surface and interface systems: topological insights

  ORAL

  March 20, 2025, 1:18 PM – March 20, 2025, 1:30 PM

  Presenters

  • Fumiyuki Ishii

    • Kanazawa University

  Authors

  • Fumiyuki Ishii

    • Kanazawa University

  • Yume Morishima

    • Kanazawa University

  • Naoya Yamaguchi

    • Kanazawa University

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• Uncovering large Rashba spin-splitting and persistent spin-helix states in undulated 2D materials

  ORAL

  March 20, 2025, 1:30 PM – March 20, 2025, 1:42 PM

  Publication: arXiv:2410.16242

  Presenters

  • Sunny Gupta

    • Rice University

  Authors

  • Sunny Gupta

    • Rice University

  • Manoj N Mattur

    • Rice University

  • Boris I Yakobson

    • Rice University

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• Determining the structural stability of monolayer CeSiI via first principles

  ORAL

  March 20, 2025, 1:42 PM – March 20, 2025, 1:54 PM

  Presenters

  • Sabrina J Li

    • Los Alamos National Laboratory (LANL)

  Authors

  • Sabrina J Li

    • Los Alamos National Laboratory (LANL)

  • Daniel A Rehn

    • Los Alamos National Laboratory (LANL)

  • Jian-Xin Zhu

    • Los Alamos National Laboratory (LANL)
    • Los Alamos National Laboratory

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• Electron crystallization in weakly doped semiconductors from first principles

  ORAL

  March 20, 2025, 1:54 PM – March 20, 2025, 2:06 PM

  Presenters

  • Woochang Kim

    • University of California, Berkeley

  Authors

  • Woochang Kim

    • University of California, Berkeley

  • Steven G Louie

    • University of California, Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley, Berkeley, CA, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 20, 2025, 2:06 PM – March 20, 2025, 2:18 PM

  View abstract →

• The Wulff Construction of Icosahedral Quasicrystals

  ORAL

  March 20, 2025, 2:18 PM – March 20, 2025, 2:30 PM

  Presenters

  • Woohyeon Baek

    • University of Michigan

  Authors

  • Woohyeon Baek

    • University of Michigan

  • Sambit Das

    • University of Michigan

  • Vikram Gavini

    • University of Michigan

  • Wenhao Sun

    • University of Michigan

  View abstract →