Computational Design, Understanding and Discovery of Novel Materials IV

Presentations

• Employing Chemical Heuristics in Computational Materials Design of Functional Materials

  ORAL · Invited

  March 5, 2024, 12:30 PM – March 5, 2024, 1:06 PM

  Publication: B. F. Grosso, D. W. Davies, B. Zhu, A. Walsh, and D. O. Scanlon, Accessible Chemical Space for Metal Nitride Perovskites, Chemical Science, 14 9175 (2023)

  Presenters

  • David O Scanlon

    University of Birmingham, University College of London

  Authors

  • David O Scanlon

    University of Birmingham, University College of London

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• Active Learning: Accelerating Discovery of Optimal Optical Materials through Synergistic Computational Approaches

  ORAL

  March 5, 2024, 1:06 PM – March 5, 2024, 1:18 PM

  Presenters

  • Gian-Marco Rignanese

    Universite catholique de Louvain

  Authors

  • Victor Trinquet

    Université catholique de Louvain

  • Matthew Evans

    Université catholique de Louvain

  • Pierre-Paul De Breuck

    Universite catholique de Louvain

  • Gian-Marco Rignanese

    Universite catholique de Louvain

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• Second-harmonic generation tensors from high-throughput density-functional perturbation theory

  ORAL

  March 5, 2024, 1:18 PM – March 5, 2024, 1:30 PM

  Publication: V. Trinquet, F. Naccarato, G. Brunin, G. Petretto, L. Wirtz, G. Hautier, G.-M. Rignanese, Scientific Data (planned, reviewing process by co-authors)

  Presenters

  • Victor Trinquet

    Université catholique de Louvain

  Authors

  • Victor Trinquet

    Université catholique de Louvain

  • Francesco Naccarato

    Citrine Informatics

  • Guillaume Brunin

    Université catholique de Louvain

  • Guido Petretto

    Université catholique de Louvain

  • Ludger Wirtz

    University of Luxembourg Limpertsberg

  • Geoffroy Hautier

    Dartmouth College

  • Gian-Marco Rignanese

    Universite catholique de Louvain

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• Rational design of birefringent materials

  ORAL

  March 5, 2024, 1:30 PM – March 5, 2024, 1:42 PM

  Publication: [1] H. Mei et al., Adv Mater, e2303588 (2023). DOI: 10.1002/adma.202303588

  Presenters

  • Rohan Mishra

    Washington University, St. Louis

  Authors

  • Rohan Mishra

    Washington University, St. Louis

  • Gwan-Yeong Jung

    Washington University in St. Louis

  • Guodong Ren

    Washington University, St. Louis, Washington University in St.Louis

  • Pravan Omprakash

    Washington University in St. Louis

  • Jayakanth Ravichandran

    University of Southern California

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• COGITO: A tool to unlock the chemistry in crystals after DFT calculations

  ORAL

  March 5, 2024, 1:42 PM – March 5, 2024, 1:54 PM

  Presenters

  • Emily Oliphant

    University of Michigan

  Authors

  • Emily Oliphant

    University of Michigan

  • Wenhao Sun

    University of Michigan

  • Emmanouil Kioupakis

    University of Michigan

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• Efficient modeling of optical spectra of nanocrystal ensembles

  ORAL

  March 5, 2024, 1:54 PM – March 5, 2024, 2:06 PM

  Presenters

  • Erick I Hernandez Alvarez

    University of Illinois Urbana-Champaign, University of Illinois at Urbana-Champaign

  Authors

  • Erick I Hernandez Alvarez

    University of Illinois Urbana-Champaign, University of Illinois at Urbana-Champaign

  • Andrew M Smith

    University of Illinois at Urbana Champaign

  • Andre Schleife

    University of Illinois at Urbana-Champaign

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• Shaping and harnessing disorder in photonic materials

  ORAL

  March 5, 2024, 2:06 PM – March 5, 2024, 2:18 PM

  Publication: [1] Aaron Shih, Mathias Casiulis, Stefano Martiniani, ArXiv:2305.15693
  [2] Mathias Casiulis, Aaron Shih, Stefano Martiniani, In Preparation

  Presenters

  • Mathias Casiulis

    New York University

  Authors

  • Mathias Casiulis

    New York University

  • Aaron H Shih

    New York University (NYU)

  • Stefano Martiniani

    New York University

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• Analysis of the indirect to direct bandgap transition in multilayer InSe by First Principles Calculations

  ORAL

  March 5, 2024, 2:18 PM – March 5, 2024, 2:30 PM

  Presenters

  • Nicholas A Pike

    Air Force Research Lab

  Authors

  • Nicholas A Pike

    Air Force Research Lab

  • Ruth Pachter

    Air Force Institute of Tech - WPAFB, Air Force Research Lab

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• A twist for electronic and caloritronic nanoswitches

  ORAL

  March 5, 2024, 2:30 PM – March 5, 2024, 2:42 PM

  Publication: Not yet. But probably we will submit this work in November.

  Presenters

  • Azar Ostovan

    UC Santa Barbara, Mathematics Department, University of California, Santa Barbara, CA 93106, USA

  Authors

  • Azar Ostovan

    UC Santa Barbara, Mathematics Department, University of California, Santa Barbara, CA 93106, USA

  • Karolina Milowska

    CIC nanoGUNE; Ikerbasque, Basque Foundation for Science, CIC nanoGUNE, Donostia-San Sebastian, Spain

  • Carlos J. Garcıa-Cervera

    Mathematics Department, University of California, Santa Barbara, CA 93106, USA

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• · Studies of thermal properties of Aluminum composites using molecular dynamics simulation

  ORAL

  March 5, 2024, 2:42 PM – March 5, 2024, 2:54 PM

  Presenters

  • Jaejin Hwang

    Pusan National University, KOREA

  Authors

  • Jaejin Hwang

    Pusan National University, KOREA

  • Jaekwang Lee

    Pusan Natl Univ

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• Mechanical stability of body-centered cubic iron in Born-von Kármán parameter space via evolutionary computation

  ORAL

  March 5, 2024, 2:54 PM – March 5, 2024, 3:06 PM

  Presenters

  • Amir Husen

    University of Texas at El Paso

  Authors

  • Amir Husen

    University of Texas at El Paso

  • Jorge A Munoz

    University of Texas at El Paso

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• Nonperturbative determination of isotope-induced anomalous vibrational physics

  ORAL

  March 5, 2024, 3:06 PM – March 5, 2024, 3:18 PM

  Publication: Huan Wu, Zihao Qin, Suixuan Li, Lucas Lindsay, and Yongjie Hu. Nonperturbative determination of isotope-induced anomalous vibrational physics. Phys. Rev. B 108, L140302 (2023). DOI: https://doi.org/10.1103/PhysRevB.108.L140302

  Presenters

  • Huan Wu

    University of California, Los Angeles

  Authors

  • Huan Wu

    University of California, Los Angeles

  • Zihao Qin

    UCLA

  • Suixuan Li

    University of California, Los Angeles

  • Yongjie Hu

    University of California, Los Angeles

  View abstract →