Tools for 2D Science

Presentations

• High throughput search for polaronic materials

  ORAL

  March 17, 2021, 11:30 AM – March 17, 2021, 11:42 AM

  Presenters

  • Matthieu Verstraete

    • University of Liege
    • Université de Liège
    • nanomat/Q-mat/CESAM, Université de Liège

  Authors

  • Pedro Melo

    • University of Liege
    • Université de Liège
    • Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University

  • Joao Carlos Abreu

    • University of Liege

  • Bogdan Guster

    • Catholic University of Louvain la Neuve
    • Université catholique de Louvain

  • Matteo Giantomassi

    • Catholic University of Louvain la Neuve
    • Université catholique de Louvain

  • Xavier Gonze

    • Catholic University of Louvain la Neuve
    • Université catholique de Louvain
    • Institute of Condensed Matter and Nanosciences, UCLouvain, Louvain-la-Neuve, Belgium and Skolkovo Institute of Science and Technology, Moscow, Russia

  • Matthieu Verstraete

    • University of Liege
    • Université de Liège
    • nanomat/Q-mat/CESAM, Université de Liège

  View abstract →

• High-throughput searches for novel 2D and 1D materials

  ORAL

  March 17, 2021, 11:42 AM – March 17, 2021, 11:54 AM

  Presenters

  • Davide Campi

    • THEOS, EPFL

  Authors

  • Davide Campi

    • THEOS, EPFL

  • Nicolas Mounet

    • THEOS, EPFL

  • Marco Gibertini

    • THEOS, EPFL
    • University of Modena & Reggio Emilia
    • University of Modena and Reggio Emilia

  • Antimo Marrazzo

    • THEOS, EPFL

  • Thibault Sohier

    • THEOS, EPFL
    • University of Liege

  • Giovanni Pizzi

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  View abstract →

• Discovering new materials with the AiiDAlab platform: examples from a combined computational/experimental research laboratory

  ORAL

  March 17, 2021, 11:54 AM – March 17, 2021, 12:06 PM

  Presenters

  • Carlo Antonio Pignedoli

    • Empa, Swiss Federal Laboratory for Materials Science and Technology

  Authors

  • Aliaksandr V. Yakutovich

    • National Centre for Computational Design and Discovery of Novel Materials(MARVEL), École Polytechnique Fédérale de Lausanne

  • Kristjan Eimre

    • Empa, Swiss Federal Laboratory for Materials Science and Technology

  • Ole Schütt

    • Empa, Swiss Federal Laboratory for Materials Science and Technology

  • Leopold Talirz

    • National Centre for Computational Design and Discovery of Novel Materials(MARVEL), École Polytechnique Fédérale de Lausanne

  • Carl S. Adorf

    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne

  • Casper W. Andersen

    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne

  • Edward Ditler

    • Empa, Swiss Federal Laboratory for Materials Science and Technology

  • Dou Du

    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne

  • Daniele Passerone

    • Empa, Swiss Federal Laboratory for Materials Science and Technology

  • Berend Smit

    • National Centre for Computational Design and Discovery of Novel Materials(MARVEL), École Polytechnique Fédérale de Lausanne

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Giovanni Pizzi

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL

  • Carlo Antonio Pignedoli

    • Empa, Swiss Federal Laboratory for Materials Science and Technology

  View abstract →

• Generating a FAIR crystal-structure database with the AiiDA informatics infrastructure

  ORAL

  March 17, 2021, 12:06 PM – March 17, 2021, 12:18 PM

  Presenters

  • Marnik Bercx

    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,

  Authors

  • Sebastiaan P. Huber

    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,

  • Marnik Bercx

    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,

  • Nicolas Hörmann

    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,

  • Giovanni Pizzi

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  View abstract →

• Capturing the full momentum dependency in diagrammatic calculations

  ORAL

  March 17, 2021, 12:18 PM – March 17, 2021, 12:30 PM

  Presenters

  • Simão João

    • Physics Department, University of Porto

  Authors

  • Simão João

    • Physics Department, University of Porto

  • Aires Ferreira

    • Department of Physics, University of York
    • University of York
    • Department of Physics, University of York, YO10 5DD, York, United Kingdom

  • João Manuel Viana Parente Lopes

    • Physics Department, University of Porto
    • Centro de Física das Universidades do Minho e Porto, University of Porto, 4169-007 Porto, Portugal

  View abstract →

• MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties

  ORAL

  March 17, 2021, 12:30 PM – March 17, 2021, 12:42 PM

  Presenters

  • Logan Lang

    • West Virginia University

  Authors

  • Sobhit Singh

    • Rutgers, The State University of New Jersey
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

  • Logan Lang

    • West Virginia University

  • Viviana Dovale-Farelo

    • West Virginia University

  • Uthpala Herath

    • West Virginia University

  • Pedram Tavadze

    • West Virginia University

  • Francois-Xavier Coudert

    • Chimie ParisTech, PSL University

  • Aldo H Romero

    • West Virginia University

  View abstract →

• Two- and three-body tight-binding model for efficient materials design

  ORAL

  March 17, 2021, 12:42 PM – March 17, 2021, 12:54 PM

  Presenters

  • Kevin Garrity

    • National Institute of Standards and Technology
    • National Institute of Standards & Technology
    • NIST
    • Materials Measurement Laboratory, National Institute of Standards and Technology

  Authors

  • Kevin Garrity

    • National Institute of Standards and Technology
    • National Institute of Standards & Technology
    • NIST
    • Materials Measurement Laboratory, National Institute of Standards and Technology

  • Kamal Choudhary

    • National Institute of Standards and Technology

  View abstract →

• Structure prediction of ionic materials using the Minima Hopping method and the CENT machine learning potential

  ORAL

  March 17, 2021, 12:54 PM – March 17, 2021, 1:06 PM

  Presenters

  • Stefan A Goedecker

    • Physics, University of Basel
    • University of Basel

  Authors

  • Stefan A Goedecker

    • Physics, University of Basel
    • University of Basel

  • Hossein Tahmasbi

    • Department of Physics, Institute for Advanced Studies in Basic Sciences

  • Ehsan Rahmatizad Khajehpasha

    • Department of Physics, Institute for Advanced Studies in Basic Sciences

  • Samare Rostami

    • International Center for Theoretical Physics, Condensed Matter and Statistical Physics

  • Hossein Asnaashari

    • University of Zabol

  • Somayeh Faraji

    • Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP UMR 7285), CNRS, Université de Poitiers

  • Maximilian Amsler

    • Department of Materials Science and Engineering, Cornell University

  • S. Alireza Ghasemi

    • Department of Physics, Institute for Advanced Studies in Basic Sciences

  View abstract →

• Finger prints based biasing for finding complex reaction pathways

  ORAL

  March 17, 2021, 1:06 PM – March 17, 2021, 1:18 PM

  Presenters

  • Deb De

    • University of Basel

  Authors

  • Deb De

    • University of Basel

  • Marco Krummenacher

    • University of Basel

  • Stefan A Goedecker

    • Physics, University of Basel
    • University of Basel

  View abstract →

• Automated <i>in silico</i> optimisation of nanoporous material morphology for enhanced carbon dioxide adsorption

  ORAL

  March 17, 2021, 1:18 PM – March 17, 2021, 1:30 PM

  Presenters

  • Breanndan O Conchuir

    • IBM Research

  Authors

  • Rodrigo Ferreira

    • IBM Research
    • IBM Research - Brazil

  • Fausto Martelli

    • IBM TJ Watson Research Center
    • IBM Research

  • Binquan Luan

    • IBM Research

  • Tonia Elengikal

    • IBM Research

  • Anshul Gupta

    • IBM Research

  • Guojing Cong

    • IBM Research

  • Mathias Steiner

    • IBM Research
    • IBM Research - Brazil

  • Thomas Peters

    • Computer Science & Engineering, University of Connecticut

  • Flor Siperstein

    • School of Chemical Engineering and Analytical Science, University of Manchester

  • Breanndan O Conchuir

    • IBM Research

  View abstract →

• Measurement of sub pm/V in-plane piezo-coupling coefficients using lateral PFM

  ORAL

  March 17, 2021, 1:30 PM – March 17, 2021, 1:42 PM

  Presenters

  • Sai Saraswathi Yarajena

    • Centre for Nano Science and Engineering, Indian Institute of Science
    • Centre for Nano Science and Engineering, Indian Institute of Science Bangalore

  Authors

  • Sai Saraswathi Yarajena

    • Centre for Nano Science and Engineering, Indian Institute of Science
    • Centre for Nano Science and Engineering, Indian Institute of Science Bangalore

  • Akshay K Naik

    • Indian Institute of Science Bangalore
    • Centre for Nano Science and Engineering, Indian Institute of Science
    • Centre for Nano Science and Engineering, Indian Institute of Science Bangalore

  View abstract →

• Improved method for measuring crystal orientation of strained graphene using polarization dependence of Raman G band and 2D bands

  ORAL

  March 17, 2021, 1:42 PM – March 17, 2021, 1:54 PM

  Presenters

  • Hikari Tomori

    • Univ of Tsukuba

  Authors

  • Hikari Tomori

    • Univ of Tsukuba

  • Kazushi Nakamura

    • Univ of Tsukuba

  • Akinobu Kanda

    • Univ of Tsukuba

  View abstract →

• Genarris 2.0: A Random Structure Generator for Molecular Crystals

  ORAL

  March 17, 2021, 1:54 PM – March 17, 2021, 2:06 PM

  Presenters

  • Rithwik Tom

    • Carnegie Mellon Univ

  Authors

  • Rithwik Tom

    • Carnegie Mellon Univ

  • Tim C Rose

    • Carnegie Mellon Univ

  • Imanuel Bier

    • Carnegie Mellon Univ

  • Harriet O'Brien

    • Carnegie Mellon Univ

  • Alvaro Vazquez-Mayagoitia

    • Argonne National Lab

  • Noa Marom

    • Carnegie Mellon Univ

  View abstract →

• Space group predictions in inverse materials search

  ORAL

  March 17, 2021, 2:06 PM – March 17, 2021, 2:18 PM

  Presenters

  • BIN XI

    • Department of Physics, The Chinese University of Hong Kong

  Authors

  • BIN XI

    • Department of Physics, The Chinese University of Hong Kong

  • Kinfai Tse

    • The Chinese University of Hong Kong
    • Department of Physics, The Chinese University of Hong Kong

  • Tsz Fung Kok

    • Department of Physics, The Chinese University of Hong Kong

  • Junyi Zhu

    • The Chinese University of Hong Kong
    • Department of Physics, The Chinese University of Hong Kong
    • Physics, The Chinese University of Hong Kong
    • Chinese University of Hong Kong

  View abstract →