Computational Design, Understanding and Discovery of Novel Materials II

Presentations

• Decomposition of Response Tensors for Materials Design

  ORAL · Invited

  March 4, 2024, 12:30 PM – March 4, 2024, 1:06 PM

  Presenters

  • Turan Birol

    University of Minnesota

  Authors

  • Turan Birol

    University of Minnesota

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• FluxGAN: A Physics-Aware Generative Adversarial Network Model for Discovery of Microstructures That Maintain Target Heat Flux

  ORAL

  March 4, 2024, 1:06 PM – March 4, 2024, 1:18 PM

  Publication: A. K. Pimachev, M. Settipalli, and S. Neogi. "FluxGAN: A Physics-Aware Generative Adversarial Network Model for Generating Microstructures That Maintain Target Heat Flux." arXiv preprint arXiv:2310.04622 (2023).

  Presenters

  • Sanghamitra Neogi

    University of Colorado, Boulder

  Authors

  • Sanghamitra Neogi

    University of Colorado, Boulder

  • Artem Pimachev

    University of Colorado, Boulder

  • Manoj Settipalli

    University of Colorado, Boulder

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• Discovery and prediction of multiphase nanoparticle interface morphologies using a Monte Carlo Potts approach

  ORAL

  March 4, 2024, 1:18 PM – March 4, 2024, 1:30 PM

  Presenters

  • Elodie Sandraz

    Northwestern University

  Authors

  • Elodie Sandraz

    Northwestern University

  • Christopher M Wolverton

    Northwestern University

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• Design of Novel Metal Organic Chalcogenolates via High-Throughput Crystal Structure Generation and Density Functional Theory

  ORAL

  March 4, 2024, 1:30 PM – March 4, 2024, 1:42 PM

  Presenters

  • Adriana Ladera

    Massachusetts Institute of Technology

  Authors

  • Adriana Ladera

    Massachusetts Institute of Technology

  • Aria Mansouri Tehrani

    ETH Zurich

  • Tess E Smidt

    MIT

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• A General Machine Learning Force field for Structure Prediction of 2D Organic-Inorganic Perovskites

  ORAL

  March 4, 2024, 1:42 PM – March 4, 2024, 1:54 PM

  Presenters

  • Nima Karimitari

    University of South Carolina

  Authors

  • Nima Karimitari

    University of South Carolina

  • William Baldwin

    University of Cambridge

  • Gabor Csanyi

    Applied Mechanics Group, Mechanics, Materials and Design, Department of Engineering, University of Cambridge, University of Cambrdige

  • Christopher Sutton

    University of South Carolina

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• Data-mining and High-throughput Approaches to Predict Novel Perovskite Materials

  ORAL

  March 4, 2024, 1:54 PM – March 4, 2024, 2:06 PM

  Publication: F. Naaz, M. S. Chauhan, K. Yadav, S. Singh, A. Kumar, and D. L. V. K. Prasad, arXiv:2301.05691 (2023).

  Presenters

  • FARHA NAAZ

    Indian Institute of Technology Kanpur, India

  Authors

  • FARHA NAAZ

    Indian Institute of Technology Kanpur, India

  • D. L. V. K. PRASAD

    Indian Institute of Technology Kanpur India

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• High-throughput Wannierizations and screening of novel materials

  ORAL

  March 4, 2024, 2:06 PM – March 4, 2024, 2:18 PM

  Publication: [1] J. Qiao, G. Pizzi and N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, arXiv 2303.07877 (2023), accepted in npj Computational Materials.
  [2] J. Qiao, G. Pizzi and N. Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, arXiv 2306.00678 (2023), accepted in npj Computational Materials.

  Presenters

  • Junfeng Qiao

    Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL)

  Authors

  • Junfeng Qiao

    Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL)

  • Giovanni Pizzi

    Paul Scherrer Institut (PSI), Paul Scherrer Institute

  • Nicola Marzari

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

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• High Throughput Simulations of Monovalent Cation Selectivity in Nanoporous Membranes

  ORAL

  March 4, 2024, 2:18 PM – March 4, 2024, 2:30 PM

  Presenters

  • Naomi Trampe

    University of Minnesota

  Authors

  • Naomi Trampe

    University of Minnesota

  • Salman bin Kashif

    Clemson University

  • J. Ilja Siepmann

    University of Minnesota

  • Sapna Sarupria

    University of Minnesota

  View abstract →

• Theory guided design of wide-bandgap semiconductors for the next generation of quantum devices: diamond, silicon carbide and beyond

  ORAL

  March 4, 2024, 2:30 PM – March 4, 2024, 2:42 PM

  Publication: [1] J. Davidsson, V. Ivády, R. Armiento, and I. A. Abrikosov, Comput. Phys. Commun 269, 108091 (2021).
  [2] J. Davidsson, W. Stenlund, A. S. Parackal, R. Armiento, I. A. Abrikosov, arXiv:2306.11116
  [3] O. Bulancea-Lindvall, J.l Davidsson, R. Armiento, I. A. Abrikosov, arXiv:2304.14525

  Presenters

  • Igor A. Abrikosov

    Linkoping University

  Authors

  • Igor A. Abrikosov

    Linkoping University

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• Automated Workflow for High-Throughput Calculations of Band Gaps with a Wannier-localized Optimally-Tuned Screened Range-Separated Hybrid Functional

  ORAL

  March 4, 2024, 2:42 PM – March 4, 2024, 2:54 PM

  Presenters

  • Francesco Ricci

    Lawrence Berkeley National Laboratory

  Authors

  • Francesco Ricci

    Lawrence Berkeley National Laboratory

  • Stephen E Gant

    University of California, Berkeley

  • Francisca Sagredo

    Lawrence Berkeley National Laboratory

  • Sijia Ke

    University of California, Berkeley

  • Guy Ohad

    Weizmann Institute of Science

  • Leoor Kronik

    Weizmann Institute of Science

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory and UC-Berkeley

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• Preferential cyber defense for power grids

  ORAL

  March 4, 2024, 2:54 PM – March 4, 2024, 3:06 PM

  Publication: Preferential cyber defense for power grids

  Presenters

  • Mohammadamin Moradi

    Arizona State University

  Authors

  • Mohammadamin Moradi

    Arizona State University

  • Yang Weng

    Arizona State University

  • Ying-Cheng Lai

    Arizona State University

  View abstract →

• Role of oxide support in stabilizing Ag single atom catalyst and subsequent NH₃ adsorption

  ORAL

  March 4, 2024, 3:06 PM – March 4, 2024, 3:18 PM

  Presenters

  • Syeda F sherazi

    University of Central Florida

  Authors

  • Syeda F sherazi

    University of Central Florida

  • Duy Le

    Univeristy of Central Florida, University of Central Florida

  • Talat S Rahman

    University of Central Florida

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• Scalable Differentiable Programming via Trajectory Reweighting

  ORAL

  March 4, 2024, 3:18 PM – March 4, 2024, 3:30 PM

  Presenters

  • Ryan Krueger

    Harvard University

  Authors

  • Ryan Krueger

    Harvard University

  • Megan C Engel

    University of Calgary

  • Chrisy Xiyu Du

    University of Hawai`i at Mānoa

  • Michael P Brenner

    Harvard University

  View abstract →