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Description
An ICTP Meeting in presence

The Workshop is live-streamed on the ICTP CMSP YouTube Channel here

This Workshop is held in Trieste every two years, since 1987, and is  devoted to recent advances in condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems.

The aim is a critical discussion of methods and challenging applications. It has become one of the most popular regular events of the international ab-initio electronic structure community.  This event also has the ambition to reach out to countries where the electronic structure community is not traditionally as strong as in Europe, the USA and Japan, in coherence with the mission of its host institution, the ICTP.

The workshop will also include the Award ceremony for the "Walter Kohn prize for quantum mechanical material modeling" (https://www.ictp.it/about-ictp/prizes-awards/walter-kohn-prize.aspx), co-funded by ICTP and the Quantum ESPRESSO Foundation.
 

 
The Award Ceremony is live-streamed click here

Topics will span a broad range, including, among others:
  • Spectroscopy
  • Strong electronic correlations
  • Electron-phonon coupling
  • Superconductivity
  • Novel functionals
  • Transport
  • Advanced Materials
  • Materials Discovery
  • Machine Learning
  • Quantum Computing

Confirmed speakers:
N. ARTHRITH, Utrecht University, The Netherlands
T. AYRAL, Atos Quantum Lab, France
F. BRUNEVAL, CEA, France
M. CASULA, Sorbonne University, France
C. E. DREYER, Stony Brook University, USA
M. R. FILIP, University of Oxford, UK
A. FERRETTI, CNR, Italy
A. HALDER, Trinity College Dublin, Ireland
E. INACK, Perimeter Institute, Canada
S. G. LOUIE, University of California, USA
​Z. LI, ICTP, Italy
J. LISCHNER, Imperial College London, UK
A. MARRAZZO, University of Trieste, Italy
F. MACHEDA, Instituto Italiano di Tecnologia (IIT), Italy
S. MANDAL, West Virginia University, USA
L. MONACELLI, The University of Rome, Sapienza, Italy
E. PETERSON, Los Alamos National Laboratory Physics of Condensed Matter and Complex Systems, USA
S. PITTALIS, CNR, Italy
L. RATCLIFF, University of Bristol, UK
​M. SIMONCELLI, TCM Group, Cavendish Laboratory, University of Cambridge, UK
Y.-W. SON, Korea Institute for Advanced Study, Republic of Korea
I. TIMROV, Ecole Polytechnique Federale de Lausanne (EPFL), Switzerland
S. WEBER, ETH Zürich, Switzerland
 

Grants: A limited number of grants are available to support the attendance of selected participants, with priority given to participants from developing countries. There is no registration fee.

 

Material

21st International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 3814)
Go to day
  • Wednesday, 11 January 2023
    • 08:00 - 09:00 Registration & Administrative formalities 
      REGISTRATION: Upon arrival, Visitors not staying in the ICTP Guest Houses, are kindly requested to complete registration formalities at the Leonardo Building (Lobby). The Registration Desk will be open from 8.00 to 9.00.

Time zone: You can choose your time zone (in place of Europe/Rome) on the top right of the page and the programme time will be modified accordingly.

The Workshop is live-streamed on the ICTP CMSP YouTube Channel click here
    • 09:00 - 10:10 Time-resolved phenomena and excited-state dynamics I 
      Chair: Emilio Martin ARTACHO CORTÉS (CIC nanoGUNE, Spain)
      • 09:00 Welcome remarks and Introduction 10'
        Speaker: Silke BIERMANN (Ecole Polytechnique, France), Emilio Martin ARTACHO CORTÉS (CIC nanoGUNE, Spain), Francesco MAURI (Universita` La Sapienza, Italy), Tanusri SAHA-DASGUPTA (S. N. Bose Centre for Basic Sciences, India), Nicola Seriani (ICTP, Italy)
      • 09:10 Electron correlations in multi-particle excitations, time-dependent phenomena, and superconductivity in materials 30'
        Speaker: Steven G. LOUIE (University of California, USA)
        Material: Abstract Video
      • 09:40 Modelling hot carrier generation in large metallic nanoparticles 30'
        Speaker: Johannes LISCHNER (Imperial College London, UK)
        Material: Abstract Video
    • 10:10 - 11:40 Hubbard U 
      Chairs: 
Emilio Martin ARTACHO CORTÉS (CIC nanoGUNE, Spain)
Nicola MARZARI (Ecole Polytechnique Federale de Lausanne, Switzerland)
      • 10:10 An efficient ab initio computational method for extended Hubbard interactions 30'
        Speaker: Young-Woo SON (Korea Institute for Advanced Study, Republic of Korea)
        Material: Abstract Video
      • 10:40 Coffee break & Group photo 30'
      • 11:10 Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals 30'
        Speaker: Iurii TIMROV (Ecole Polytechnique Federale de Lausanne (EPFL), Switzerland)
        Material: Abstract Video
    • 11:40 - 14:00 Machine learning approaches 
      Chair: Nicola MARZARI (Ecole Polytechnique Federale de Lausanne, Switzerland)
      Location: Budinich Lecture Hall, Leonardo Building
      • 11:40 Accelerating the construction of machine-learning interatomic potentials using surrogate models 30'
        Speaker: Nong ARTHRITH (Utrecht University, The Netherlands)
        Material: Abstract Video
      • 12:10 Phase diagram of iron in Earth's core from deep learning 30'
        Speaker: Zhi LI (ICTP, Italy)
        Material: Video
      • 12:40 Lunch break 1h20'
    • 14:00 - 14:30 Methods for phonons and thermal transport 
      Chair: Shobhana NARASIMHAN (JNCASR, India)
      • 14:00 Thermodynamics and dynamical properties of strongly anharmonic and quantum materials 30'
        Speaker: Lorenzo MONACELLI (The University of Rome, Sapienza, Italy)
        Material: Video
    • 14:30 - 16:30 Spins and Magnetism 
      Chairs: 
Shobhana NARASIMHAN (JNCASR, India)
Ralf GEBAUER (ICTP, Italy)
      • 14:30 Digital 2D spintronics with electric dipoles: from spinFETs to ferroelectric topological insulators 30'
        Speaker: Antimo MARRAZZO (University of Trieste, Italy)
        Material: Abstract Video
      • 15:00 Coffee break 30'
      • 15:30 Surface Magnetization in Antiferromagnets from Symmetry Considerations and First-Principles Calculations 30'
        Speaker: Sophie WEBER (ETH Zürich, Switzerland)
        Material: Abstract Video
      • 16:00 Tuning the Magnetic Anisotropy of Organic-Inorganic Interfaces 30'
        Speaker: Anita HALDER (Trinity College Dublin, Ireland)
        Material: Abstract Video
    • 16:30 - 17:00 Quantum Computing 
      Chair: Ralf GEBAUER (ICTP, Italy)
      • 16:30 What can quantum computers do for materials science? 30'
        Speaker: Thomas AYRAL (Atos Quantum Lab, France)
        Material: Abstract Video
    • 18:00 - 21:00 Poster session 1 & Welcome reception 
      Presenters are with family names A-K
      Material: Booklet Poster Abstracts
  • Thursday, 12 January 2023
    • 09:00 - 09:10 Announcements
    • 09:10 - 09:40 Dirac Materials 
      Chair: Jeff NEATON (UC Berkeley Physics, USA)
      • 09:10 Elucidating the chiral anomaly in Dirac materials via electronic structure calculations 30'
        Speaker: Elizabeth PETERSON (Los Alamos National Laboratory Physics of Condensed Matter and Complex Systems, USA)
    • 09:40 - 11:10 Time-resolved phenomena and excited-state dynamics II 
      Chairs: Jeff NEATON (UC Berkeley Physics, USA)
      • 09:40 Tuning Optical Excitations in Quasi-Low Dimensional Hybrid Organic-Inorganic Metal- Halide Perovskites 30'
        Speaker: Marina R. FILIP (University of Oxford, UK)
        Material: Abstract
      • 10:10 Simulating Disorder in Organic LEDs using Large Scale Density Functional Theory 30'
        Speaker: Laura RATCLIFF (University of Bristol, UK)
        Material: Abstract Video
      • 10:40 Coffee break 30'
    • 11:10 - 13:55 Methods for phonons 
      Chair: Gian-Marco RIGNANESE (Institute of Condensed Matter and Nanosciences - UCLouvain, Belgium)
      Location: Budinich Lecture Hall, Leonardo Building
      • 11:10 Engineering the trend of the thermal conductivity of solids 30'
        Speaker: Michele SIMONCELLI (TCM Group, Cavendish Laboratory, University of Cambridge, UK)
        Material: Video
      • 11:40 Nonadiabatic lattice dynamics in metals and magnets 30'
        Speaker: Cyrus E. DREYER (Stony Brook University, USA)
        Material: Abstract Video
      • 12:10 Effective charges, electron-phonon interaction and infrared spectroscopy in doped semiconductors, metals and hydrogen-based high-Tc superconductors 35'
        Speaker: Francesco MACHEDA (Instituto Italiano di Tecnologia (IIT), Italy)
        Material: Abstract Video
      • 12:45 Lunch break 1h10'
    • 13:55 - 15:30 Montecarlo methods 
      Chair: Richard MARTIN (Stanford University, USA)
      Location: Budinich Lecture Hall, Leonardo Building
      • 13:55 Structural properties and phase transitions of hydrogen and hydrogen-rich compounds by quantum Monte Carlo 35'
        Speaker: Michele CASULA (Sorbonne University, France)
        Material: Abstract Video
      • 14:30 Variational Quantum Annealing Simulations of Non-stoquastic Hamiltonians 30'
        Speaker: Estelle INACK (Perimeter Institute, Canada)
        Material: Abstract Video
      • 15:00 Coffee break 30'
    • 15:30 - 18:00 Walter Kohn Prize Ceremony and Walter Kohn Prize Lecture 
      Chair: Stefano BARONI (SISSA and Quantum-ESPRESSO Foundation)

For more information please see the following page
Walter Kohn Prize 2022 Announcement

The Award Ceremony is live-streamed click here
      Location: Budinich Lecture Hall, Leonardo Building
      • 15:30 Introduction from the Abdus Salam ICTP 5'
        Speaker: Atish DABHOLKAR (Director of ICTP)
        Material: Video
      • 15:35 Introduction from Quantum Espresso Foundation 5'
        Speaker: Stefano BARONI (SISSA and Quantum-ESPRESSO Foundation)
      • 15:40 Walter Kohn and the Walter Kohn Prize 10'
        Speaker: Roald HOFFMAN (Cornell University, Nobel Laureate)
      • 15:50 Prize Ceremony 10'
        Speaker: Shobhana NARASIMHAN (JNCASR)
      • 16:00 Walter Kohn Prize Lecture 45'
        Speaker: Debashree GHOSH (IACS)
      • 17:00 Refreshments, offered by the Quantum-ESPRESSO Foundation 1h0'
    • 18:00 - 21:00 Poster session 2 & Get-together drink 
      Presenters are with family names L-Z
      Location: Ground floor at the Leonardo Building
      Material: Booklet Poster Abstracts
  • Friday, 13 January 2023
    • 09:00 - 09:10 Announcements
    • 09:10 - 12:00 Methods for electronic excitations 
      Chair: Lucia REINING (Ecole Polytechnique, France)
      Location: Budinich Lecture Hall, Leonardo Building
      • 09:10 Beyond-DFT database of spectral functions for quantum materials 30'
        Speaker: Subhasish MANDAL (West Virginia University, USA)
        Material: Abstract
      • 09:40 Can we do any better than GW with diagram expansions? 30'
        Speaker: Fabien BRUNEVAL (CEA, France)
        Material: Abstract Video
      • 10:10 Functional theory of the spectral density via local embedding 30'
        Speaker: Andrea FERRETTI (CNR, Italy)
        Material: Abstract Video
      • 10:40 Coffee break 30'
      • 11:10 Total energy of excitations via ensemble density functionals 30'
        Speaker: Stefano PITTALIS (CNR, Italy)
        Material: Abstract Video
      • 11:40 Closing remarks 20'
        Speaker: Silke BIERMANN (Ecole Polytechnique, France), Emilio Martin ARTACHO CORTÉS (CIC nanoGUNE, Spain), Francesco MAURI (Universita` La Sapienza, Italy), Tanusri SAHA-DASGUPTA (S. N. Bose Centre for Basic Sciences, India), Nicola Seriani (ICTP, Italy)