V: Computational

Presentations

• Accelerated Structure Prediction of Organic Molecular Crystals

  ORAL

  March 20, 2023, 6:00 PM – March 20, 2023, 6:12 PM

  Publication: E.P. Shapera, D.K. Bucar, R. Prasankumar, and C. Heil. Machine Learning Properties of Charged Small Ring Organic Molecule Crystals. Planned.

  Presenters

  • Ethan P Shapera

    Graz University of Technology

  Authors

  • Ethan P Shapera

    Graz University of Technology

  • Dejan-Krešimir Bucar

    University College London

  • Rohit Prasankumar

    Intellectual Ventures

  • Christoph Heil

    Graz University of Technology

  View abstract →

• Asymmetric Transmission Control in Layered Natural Hyperbolic Crystals

  ORAL

  March 20, 2023, 6:12 PM – March 20, 2023, 6:24 PM

  Publication: Planned paper titled: "Controlling Asymmetric Transmission in Layered Natural Hyperbolic Crystals"

  Presenters

  • Reed Jones

    University of Colorado Colorado Springs

  Authors

  • Reed Jones

    University of Colorado Colorado Springs

  • Rair Macêdo

    University of Glasgow

  • Robert E Camley

    University of Colorado Colorado Springs

  View abstract →

• Manipulating interlayer magnetic orders of 2D magnets by stacking rotation

  ORAL

  March 20, 2023, 6:24 PM – March 20, 2023, 6:36 PM

  Publication: X. Kong, H. Yoon, M. J. Han, L. Liang, "Switching interlayer magnetic order in bilayer CrI3 by stacking reversal", Nanoscale, 13, 16172 (2021)

  Presenters

  • Liangbo Liang

    Oak Ridge National Lab

  Authors

  • Liangbo Liang

    Oak Ridge National Lab

  • Xiangru Kong

    Oak Ridge National Lab

  • Hongkee Yoon

    Korea Adv Inst of Sci & Tech

  • Myung Jun Han

    KAIST, Korea Advanced Institute of Science and Technology

  View abstract →

• Interlayer Spin Transport in 2D Material Heterostructures with Arbitrary Epitaxies: A Computational Design from Bulk Properties

  ORAL

  March 20, 2023, 6:36 PM – March 20, 2023, 6:48 PM

  Presenters

  • Adam M Pfeifle

    Auburn University

  Authors

  • Adam M Pfeifle

    Auburn University

  • Marcelo A Kuroda

    Auburn University

  View abstract →

• A First-Principles Study of Energetics of As_xP_1-xalloys with A7 and A17 Symmetries

  ORAL

  March 20, 2023, 6:48 PM – March 20, 2023, 7:00 PM

  Presenters

  • Kazi Jannatul Tasnim

    University of Louisville

  Authors

  • Kazi Jannatul Tasnim

    University of Louisville

  • Md Rajib khan Musa

    University of Louisville

  • Ming Yu

    University of Louisville

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• Studies of Effects of External Electric Field on Isolated and Crystalline Furan-derived Nanothread and PVDF through ReaxFF Method

  ORAL

  March 20, 2023, 7:00 PM – March 20, 2023, 7:12 PM

  Presenters

  • Tao Wang

    Pennsylvania State University

  Authors

  • Tao Wang

    Pennsylvania State University

  • Yawei Gao

    Pennsylvania State University

  • Bo Chen

    4Donostia International Physics Center, Paseo Manuel de Lardizabal, 4, 20018 Donostia-San Sebastian, Spain

  • Vincent H Crespi

    Pennsylvania State University

  • Adri C Van Duin

    Pennsylvania State University

  View abstract →

• Looking for metallic states in novel exfoliable 1D materials

  ORAL

  March 20, 2023, 7:12 PM – March 20, 2023, 7:24 PM

  Presenters

  • Chiara Cignarella

    THEOS, EPFL; NCCR MARVEL

  Authors

  • Chiara Cignarella

    THEOS, EPFL; NCCR MARVEL

  • Davide Campi

    Università degli studi di Milano-Bicocca, Università degli Studi di Milano-Bicocca

  • Nicola Marzari

    Ecole Polytechnique Federale de Lausanne, THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute, THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut, THEOS, EPFL, THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut, THEOS, EPFL; LMS, Paul Scherrer Institut; NCCR MARVEL

  View abstract →

• Building better cluster expansions on a basis-free foundation

  ORAL

  March 20, 2023, 7:24 PM – March 20, 2023, 7:36 PM

  Presenters

  • Paul E Lammert

    Pennsylvania State University

  Authors

  • Paul E Lammert

    Pennsylvania State University

  • Vincent H Crespi

    Pennsylvania State University

  View abstract →

• Energy landscape in Ni-Co-Cr and related alloys

  ORAL

  March 20, 2023, 7:36 PM – March 20, 2023, 7:48 PM

  Publication: N.A. Zarkevich. Theoretical and computational methods for accelerated materials discovery. Mod. Phys. Lett. B 35 (12), 2130003 (2021). https://doi.org/10.1142/S0217984921300039

  Presenters

  • Nikolai A Zarkevich

    NASA Ames Research Center

  Authors

  • Nikolai A Zarkevich

    NASA Ames Research Center

  • Timothy M Smith

    NASA Glenn Research Center

  • John W Lawson

    NASA Ames Research Center

  View abstract →

• Quantum computing for computational materials design

  ORAL

  March 20, 2023, 7:48 PM – March 20, 2023, 8:00 PM

  Publication: https://doi.org/10.48550/arXiv.2208.07621

  Presenters

  • Maximilian Amsler

    Robert Bosch GmbH, Cornell University

  Authors

  • Maximilian Amsler

    Robert Bosch GmbH, Cornell University

  • Johannes Selisko

    Robert Bosch GmbH

  • Thomas Eckl

    Robert Bosch GmbH

  View abstract →