Tools for 2D Science

Tools for 2D Science

ORAL · M41 · ID: 381331

Presentations

High throughput search for polaronic materials

ORAL

March 17, 2021, 12:30 PM – March 17, 2021, 12:42 PM
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, 12:42 PM – March 17, 2021, 12:54 PM
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, 12:54 PM – March 17, 2021, 1:06 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, 1:06 PM – March 17, 2021, 1:18 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, 1:18 PM – March 17, 2021, 1:30 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, 1:30 PM – March 17, 2021, 1:42 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, 1:42 PM – March 17, 2021, 1:54 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, 1:54 PM – March 17, 2021, 2:06 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, 2:06 PM – March 17, 2021, 2:18 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, 2:18 PM – March 17, 2021, 2:30 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, 2:30 PM – March 17, 2021, 2:42 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, 2:42 PM – March 17, 2021, 2:54 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, 2:54 PM – March 17, 2021, 3:06 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, 3:06 PM – March 17, 2021, 3:18 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 →

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