Density Functional Theory IV: Applications in Material Systems

Presentations

• Hybrid density-functional theory beyond old limits

  ORAL · Invited

  March 20, 2025, 2:30 PM – March 20, 2025, 3:06 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).<br>https://doi.org/10.1063/5.0208103

  Presenters

  • Volker Blum

    Duke University

  Authors

  • Volker Blum

    Duke University

  View abstract →

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

  ORAL

  March 20, 2025, 3:06 PM – March 20, 2025, 3:18 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

  View abstract →

• The role of electronic bandwidth in oxide materials

  ORAL

  March 20, 2025, 3:18 PM – March 20, 2025, 3:30 PM

  Presenters

  • Aurland Watkins

    University of California Santa Barbara

  Authors

  • Aurland Watkins

    University of California Santa Barbara

  • Ram Seshadri

    University of California, Santa Barbara

  View abstract →

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

  ORAL

  March 20, 2025, 3:30 PM – March 20, 2025, 3:42 PM

  Presenters

  • Luis Fernando Martinez-Gomez

    Emory University

  Authors

  • Luis Fernando Martinez-Gomez

    Emory University

  • Raphael F Ribeiro

    Emory University

  View abstract →

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

  ORAL

  March 20, 2025, 3:42 PM – March 20, 2025, 3:54 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

  View abstract →

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

  ORAL

  March 20, 2025, 3:54 PM – March 20, 2025, 4:06 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

  View abstract →

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

  ORAL

  March 20, 2025, 4:06 PM – March 20, 2025, 4:18 PM

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

  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

  View abstract →

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

  ORAL

  March 20, 2025, 4:18 PM – March 20, 2025, 4:30 PM

  Presenters

  • Fumiyuki Ishii

    Kanazawa University

  Authors

  • Fumiyuki Ishii

    Kanazawa University

  • Yume Morishima

    Kanazawa University

  • Naoya Yamaguchi

    Kanazawa University

  View abstract →

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

  ORAL

  March 20, 2025, 4:30 PM – March 20, 2025, 4:42 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

  View abstract →

• Determining the structural stability of monolayer CeSiI via first principles

  ORAL

  March 20, 2025, 4:42 PM – March 20, 2025, 4:54 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

  View abstract →

• Electron crystallization in weakly doped semiconductors from first principles

  ORAL

  March 20, 2025, 4:54 PM – March 20, 2025, 5:06 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

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 20, 2025, 5:06 PM – March 20, 2025, 5:18 PM

  View abstract →

• The Wulff Construction of Icosahedral Quasicrystals

  ORAL

  March 20, 2025, 5:18 PM – March 20, 2025, 5:30 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 →