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Description
The “Total Energy” is a renowned workshop about recent progress in electronic structure methods and their applications. It has been held traditionally in Trieste every two years since the 80s and become one of the most popular regular events of the international ab initio electronic structure community.
 
The goal of the workshop is to provide a broad view of recent developments, current challenges, and future directions of the field.
 
The program features invited talks and focused sessions on
 
- novel energy functionals
- machine learning: theory and applications
- correlated materials and excited states
- electron-phonon coupling
- materials design and discovery
- quantum computing: applications and materials platforms
- time-dependent and out-of-equilibrium phenomena
- electronic structure grand challenges in the age of AI and quantum computing (discussion session)
- semiconductors and ferroelectrics (in memory of Alfonso Baldereschi)

 
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.


Speakers:

Federica Agostini, University Paris-Saclay, France
Emilio Martin Artacho Cortés, CIC nanoGUNE, Spain
Raffaello Bianco, University of Modena and Reggio Emilia, Italy
Giovanni Caldarelli, University of Rome "La Sapienza", Italy
Roberto Car, Princeton University, USA
Giuseppe Carleo, EPFL, Switzerland
Gábor Csányi, University of Cambridge, UK
Maria Chatzieleftheriou, Goethe University Frankfurt, Germany
Nicola Colonna, Paul Scherrer Institute, Switzerland
Tommaso Chiarotti, Caltech, USA
Giulia Galli, University of Chicago, USA
Vikram Gavini, University of Michigan, USA
Emmanouil Kioupakis, University of Michigan, USA
Leeor Kronik, Weizman Institute, Israel
Roxane Margine, Binghamton University, USA
Nisanth Nair, IIT Kanpur, India
Mariana Rossi, Max Planck Hamburg, Germany
Maria Clelia Righi, University of Bologna, Italy,
Gianluca Stefanucci, University of Rome Tor Vergata, Italy
Massimiliano Stengel, ICREA, Spain
Andrea Urru, Rutgers University, USA
QuanSheng Wu, Institute of Physics, Chinese Academy of Sciences, China
Claudio Zeni, Microsoft Research AI4Science, UK


Abstract: The workshop will also include poster sessions, while a limited number of contributed abstracts will be selected for upgrade to invited presentations. To prepare your abstract, please use the ICTP templates that are available below for download.


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

22nd International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 4050)
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  • Wednesday, 8 January 2025
    • 08:00 - 09:00 Registration & Administrative formalities
    • 09:00 - 09:10
      • 09:00 Welcome remarks and Introduction 10'
    • 09:10 - 11:10 Novel Energy Functionals
      • 09:10 Molecular dynamics simulations at the fourth rung of DFT functionals 30'
        Speaker: Nisanth Nair (IIT Kanpur, India)
        Material: Abstract
      • 09:40 Accurate prediction of electronic and optical excitations in 3d and 2d materials from density functional theory 30'
        Speaker: Leeor Kronik (Weizmann Institute of Science, Israel)
        Material: Abstract
      • 10:10 Koopmans spectral functionals: Bridging density-functional and many-body perturbation theory 30'
        Speaker: Nicola Colonna (Paul Scherrer Institute, Switzerland)
        Material: Abstract
      • 10:40 Coffee break 30'
    • 11:10 - 14:00 Machine Learning Potentials: Theory and Applications
      • 11:10 Foundational models for molecular dynamics 30'
        Speaker: Gábor Csányi (University of Cambridge, UK)
        Material: Abstract
      • 11:40 DFT-FE: Fast, accurate and large-scale ab initio calculations for materials modeling 30'
        Speaker: Vikram Gavini (University of Michigan, USA)
        Material: Abstract
      • 12:10 Machine learning for the electronic structure, electronic responses and vibrational coupling 30'
        Speaker: Mariana Rossi (Max Planck Hamburg, Germany)
      • 12:40 Lunch 1h20'
    • 14:00 - 15:00 Correlated Materials and Excited States
      • 14:00 Magnetic fluctuations in strongly correlated systems: from toy models to realistic materials simulations 30'
        Speaker: Maria Chatzieleftheriou (Ecole Polytechnique, France)
        Material: Abstract
      • 14:30 Algorithmic inversion and dynamical functionals to address correlations in materials 30'
        Speaker: Tommaso Chiarotti (Caltech, USA)
        Material: Abstract
    • 15:00 - 16:30 Time-dependent and out-of-equilibrium phenomena
      • 15:00 Theory and simulation of ultrafast processes in molecules 30'
        Speaker: Federica Agostini (University Paris-Saclay, France)
        Material: Abstract
      • 15:30 Bloch equations for carriers, phonons and excitons from first-principles many-body theory 30'
        Speaker: Gianluca Stefanucci (University of Rome Tor Vergata, Italy)
        Material: Abstract
      • 16:00 Coffee break 30'
    • 16:30 - 18:00 Materials Design and Discovery I
      • 16:30 Advancing solid interfaces and lubricants by first principles material design 30'
        Speaker: Maria Clelia Righi (University of Bologna, Italy)
        Material: Abstract
      • 17:00 Accelerating materials design with AI emulators and generators 30'
        Speaker: Claudio Zeni (Microsoft Research AI4Science, UK)
        Material: Abstract
      • 17:30 Preparation of the posters on boards 30'
    • 18:00 - 20:00 Poster session 1 & Welcome reception
  • Thursday, 9 January 2025
    • 09:00 - 09:10 Announcements
    • 09:10 - 11:10 Electron-Phonon Coupling
      • 09:10 Ab initio modeling of superconductivity in materials with the anisotropic Migdal-Eliashberg formalism 30'
        Speaker: Roxane Margine (Binghamton University, USA)
        Material: Abstract
      • 09:40 Theory of non-linear electron-phonon coupling and its first-principles implementation 30'
        Speaker: Raffaello Bianco (University of Modena e Reggio Emilia, Italy)
        Material: Abstract
      • 10:10 Lattice dynamics in systems with broken time-reversal symmetry 30'
        Speaker: Massimiliano Stengel (Institut de Ciencia de Materials de Barcelona (ICMAB), Spain)
        Material: Abstract
      • 10:40 Coffee break 30'
    • 11:10 - 12:10 Quantum Computing: Applications and Materials Platforms
      • 11:10 Neural quantum states for many-body electronic structure and dynamics 30'
        Speaker: Giuseppe Carleo (EPFL, Switzerland)
        Material: Abstract
      • 11:40 Electronic structure and coherent states of spin defects in solids and molecules 30'
        Speaker: Giulia Galli (The University of Chicago Institute for Molecular Engineering, USA)
        Material: Abstract
    • 12:10 - 14:00 Ab initio modeling of magneto-transport properties
      • 12:10 First-principles methodology for magneto-transport properties of real materials 30'
        Speaker: Quansheng Wu (The Institute of Physics, Chinese Academy of Science, China)
        Material: Abstract
      • 12:40 Lunch 1h20'
    • 14:00 - 15:40 Semiconductors and ferroelectrics (in memory of Alfonso Baldereschi) 
      Chair: Raffaele Resta (CNR-IOM, Trieste)
      • 14:00 Introduction to session 10'
        Speaker: Raffaele Resta (CNR-IOM, Trieste)
      • 14:10 Thermal and quenched disorder in ferroelectrics 30'
        Speaker: Roberto Car (Princeton University, USA)
        Material: Abstract
      • 14:40 Phonon-mediated quantum processes in semiconductors 30'
        Speaker: Emmanouil Kioupakis (University of Michigan, USA)
        Material: Abstract
      • 15:10 Coffee break 30'
    • 16:00 - 18:00 Walter Kohn Prize 2024 Award Ceremony and Lecture 
      Click here to see the Walter Kohn Prize web page
      • 16:00 Introduction from the Abdus Salam ICTP 5'
        Speaker: Atish Dabholkar (Director of ICTP)
      • 16:05 Introduction from Quantum ESPRESSO Foundation 5'
        Speaker: Stefano Baroni (SISSA and Quantum ESPRESSO Foundation)
      • 16:10 Prize Ceremony 10' 
        Chair: Nicola Seriani, ICTP, Italy
      • 16:20 Walter Kohn Prize Lecture "Exploring Altermagnetism Through Ab-Initio Calculations" 50' 
        40'+ 10' for questions
        Speaker: Rafael Gonzalez Hernandez (Universidad del Norte, Colombia)
        Material: Abstract
      • 17:10 Group photo & Refreshments 50'
    • 17:30 - 19:30 Poster session 2 & Get-together drink
  • Friday, 10 January 2025
    • 09:00 - 09:10 Announcements
    • 09:10 - 10:40 Electronic structure grand challenges in the age of AI and quantum computing
      • 09:10 Discussion session 1h0' 
        Moderator: Shobhana Narasimhan (Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India)
        Speakers: Jeff Neaton (University of California, USA), Giulia Galli (The University of Chicago, USA), Nicola Marzari (Swiss Federal Institute of Technology, Switzerland)
      • 10:10 Coffee break 30'
    • 10:40 - 12:10 Ab initio modeling of particle-material interactions
      • 10:40 Natural optical activity in solids: an ab initio approach based on Wannier interpolation 30'
        Speaker: Andrea Urru (Rutgers University, USA)
        Material: Abstract
      • 11:10 Variational formulation of dynamical electronic response functions in Bethe-Salpeter, (screened) Hartree-Fock, Hybrid-DFT approaches 30'
        Speaker: Giovanni Caldarelli (University of Rome "La Sapienza", Italy)
        Material: Abstract
      • 11:40 Electronic stopping of particles in matter: anomalies for slow antiprotons in LiF 30'
        Speaker: Emilio Martin Artacho Cortés (CIC nanoGUNE, Spain)
        Material: Abstract
    • 12:10 - 13:00 Closing remarks
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