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Computational Design, Understanding and Discovery of Novel Materials II

FOCUS · G28 · ID: 1099063

Presentations

  • Elizabeth A. Holm

    ORAL · Invited

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    Presenters

    • Elizabeth Holm

      Carnegie Mellon University

    Authors

    • Elizabeth Holm

      Carnegie Mellon University

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  • An all-chemistries comprehensive verification of all-electron and pseudopotential DFT codes via universal common workflows

    ORAL

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    Publication: S.P. Huber, E. Bosoni, M. Bercx, et al., Common workflows for computing material properties using different quantum engines. npj Comput Mater 7, 136 (2021). https://doi.org/10.1038/s41524-021-00594-6

    Presenters

    • Marnik Bercx

      THEOS, EPFL; NCCR MARVEL

    Authors

    • Marnik Bercx

      THEOS, EPFL; NCCR MARVEL

    • Emanuele Bosoni

      ICMAB-CSIC, Spain

    • Peter Blaha

      Vienna Univ of Technology

    • Jens Bröder

      Forschungszentrum Jülich, Germany

    • Martin Callsen

      Institute of Atomic and Molecular Sciences, Academia Sinica

    • Stefaan Cottenier

      Ghent University, Belgium

    • Augustin Degomme

      Univ. Grenoble-Alpes, CEA, France

    • Espen Flage-Larsen

      SINTEF Industry, Norway

    • Marco Fornari

      Central Michigan University

    • Alberto Garcia

      ICMAB-CSIC, Spain

    • Bonan Zhu

      University College London, United Kingdom, University College London

    • Gian-Marco Rignanese

      Universite catholique de Louvain

    • Georg Kastlunger

      Technical University of Denmark

    • Chris J Pickard

      Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom, University of Cambridge, United Kingdom

    • Matthias Krack

      Paul Scherrer Institut, Switzerland

    • Daniel Wortmann

      Forschungszentrum Jülich, Germany, Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

    • Tiziano M Müller

      HPE HPC/AI Research Lab, Switzerland

    • Thomas D Kuhne

      University of Paderborn, Germany

    • Aliaksandr V Yakutovich

      Empa, Switzerland

    • Oleg Rubel

      McMaster University, Canada

    • Michael Wolloch

      University of Vienna, Austria

    • Sebastiaan P Huber

      Microsoft Azure Quantum

    • 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

    • Giovanni Pizzi

      THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut, THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut

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  • First principles and data driven simulations of chiral matter

    ORAL

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    Publication: https://www.sciencedirect.com/science/article/pii/S0021999122000857<br>https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.195141

    Presenters

    • Hsuan Ming Yu

      UCLA

    Authors

    • Hsuan Ming Yu

      UCLA

    • Amartya S Banerjee

      University of California, Los Angeles

    • Shashank Pathrudkar

      Michigan Technological University

    • Susanta Ghosh

      Michigan Technological University

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  • Why are there no metastable structures in binary rocksalts?

    ORAL

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    Publication: Planned paper - Why are there no metastable structures in binary rocksalts?<br>Aim to submit in 2023

    Presenters

    • Matthew C Jankousky

      Colorado School of Mines

    Authors

    • Matthew C Jankousky

      Colorado School of Mines

    • Vladan Stevanovic

      Colorado School of Mines, FIAP

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  • Structural optimization in fingerprint space

    ORAL

    –

    Presenters

    • Li Zhu

      Physics Department, Rutgers University-Newark, Rutgers University, Rutgers University-Newark

    Authors

    • Li Zhu

      Physics Department, Rutgers University-Newark, Rutgers University, Rutgers University-Newark

    • Shuo Tao

      Rutgers University - Newark

    • Rishi Rao

      Rutgers-Newark

    • Xuecheng Shao

      Rutgers University - Newark

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  • Invertible neural networks and more: applications in electronic transport theory

    ORAL

    –

    Presenters

    • Luca Bonaldo

      Science of Advanced Materials - Central Michigan University

    Authors

    • Luca Bonaldo

      Science of Advanced Materials - Central Michigan University

    • Terry E Stearns

      Central Michigan Univ

    • Ilaria Siloi

      Univ of Southern California

    • Nicholas A Mecholsky

      Catholic Univ of America

    • Marco Fornari

      Central Michigan University

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  • Why does silicon have an indirect band gap?

    ORAL

    –

    Presenters

    • Emily Oliphant

      University of Michigan

    Authors

    • Emily Oliphant

      University of Michigan

    • Madison Brod

      Northwestern

    • Jeff Snyder

      Northwestern University

    • Emmanouil Kioupakis

      University of Michigan

    • Wenhao Sun

      University of Michigan

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  • How Global is the Global Instability Index?

    ORAL

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    Publication: Miller, K. D. and Rondinelli, J. M., "How Global is the Global Instability Index?," In preparation.

    Presenters

    • Kyle D Miller

      Northwestern University

    Authors

    • Kyle D Miller

      Northwestern University

    • James M Rondinelli

      Northwestern University

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