Scientific Calendar Event

An ICTP meeting in person

A vast ecosystem of electronic structure methods and software populate the theoretical and computational scientific landscape. Excited state applications in solids and molecules are amongst the most employed ones, spreading from physics to chemistry to biology and beyond. However, the accurate modeling of excited state properties in realistic systems remains an open-challenge due to the complexity of the underlying electronic structure.

This workshop will gather code developers from several electronic structure packages  (Quantum Espresso, Orca, DFTB+, LiÔ, SIESTA, Newton-X, Yambo, BigDFT, Onetep, SHARC, Octopus, etc) involved in excited state method developments and applications. We will focus our discussions on practical challenges, implementation bottlenecks, state-of-the-art methodological developments, as well as limitations in real systems applications. 

A balanced audience of varied expertise (Post-Hartree-Fock, TDDFT, GW, Bethe-Salpeter, Excited State Adiabatic and non-Adiabatic dynamics) and working on diverse implementations (e.g. Gaussian basis, plane-waves, wavelets), will provide a fertile environment for exchanging ideas, sharing and comparing common problems and possible solutions, and exposing researchers working in the field to the variety of novel developments and features these codes have to offer.

  • Light-Matter Interactions
  • Spectroscopic characterization of excited states
  • Ultrafast spectroscopy for excitation dynamics
  • Charge separation and transfer
  • Relaxation processes
  • Adiabatic and non-adiabatic excited state dynamics
  • Post-Hartree-Fock methods
  • Time Dependent Density Functional Theory
  • GW, Bethe-Salpeter and many-body perturbation methods
  • Machine learning for excited states
  • Quantum/Classical methods for ultrafast photoinduced dynamical processes
Applicants are encouraged to submit an abstract for a poster presentation.

J. BLUMBERGER, University College London, UK
F. BONAFÉ, Max Planck Institute for the Structure and Dynamics of Matter, Germany
B. CURCHOD, University of Bristol, UK
S. FERNÁNDEZ ALBERTI, National University of Quilmes, Argentina
N. FOGLIA, Max-Planck-Institut für Kohlenforschung, Germany
L. GONZALEZ, University of Wien, Austria
M. GONZÁLEZ LEBRERO, University of Buenos Aires, Argentina
N. HINE, University of Warwick, UK
Z. KOCZOR-BENDA, ​University of Warwick, UK
C. MEDRANO, University of Bremen, Germany
S. MUKHERJEE, University of Aix-Marseille, France
M. OLIVUCCI, University of Siena, Italy
P. PAVONE, University of Humboldt, Germany
L. RATCLIFF, University of Bristol, UK
L. REGO, University of Santa Catarina, Brazil
A. REILY ROCHA, University of Sao Paulo, Brazil
C. SANCHEZ, University of Cuyo, Argentina
D. SCHERLIS, University of Buenos Aires, Argentina
A. TROISI, University of Liverpool, UK

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.

Go to day
  • Tuesday, 16 May 2023
    • 08:15 - 08:45 Registration & Administrative formalities
      REGISTRATION: Upon arrival, Visitors not staying in the ICTP Guest Houses, are kindly requested to complete registration formalities at the Adriatico Guest House (Lower level). The Registration Desk will be open from 8.15 to 9.00.
    • 08:45 - 14:15
      Chair: Martina STELLA, ICTP, Italy
      • 08:45 Welcome remarks 15'
      • 09:00 Charge and Exciton Transport in the Transient Delocalization Regime 1h0'
        Speaker: Jochen BLUMBERGER (University College London, UK)
        Material: Abstract Video
      • 10:00 Coffee break 20'
      • 10:20 Excitations in Large Systems using Transition-Based Constrained Density Functional Theory 1h0'
        Speaker: Laura RATCLIFF (University of Bristol, UK)
        Material: Abstract Video
      • 11:20 Break 20'
      • 11:40 Quantitative method for determining the effect of the environment on the quantum yield of indole 1h0'
        Speaker: Mariano Camilo GONZALEZ LEBRERO (University of Buenos Aires, Argentina)
        Material: Abstract Video
      • 12:45 Lunch 1h30'
    • 14:15 - 17:45
      Chair: Uriel MORZAN, ICTP, Italy
      • 14:15 Photochemistry from a theoretical and computational perspective 1h0'
        Speaker: Basile CURCHOD (University of Bristol, UK)
        Material: Abstract Video
      • 15:15 Break 15'
      • 15:30 Absorption and hot carrier recombination in van der Waals Materials 1h0'
        Speaker: Alexandre REILY ROCHA (University of Sao Paulo, Brazil)
        Material: Abstract Video
      • 16:30 Coffee break 15'
      • 16:45 Coupled Electronic-Structural Dynamics with Local Decay-of-Mixing 1h0'
        Speaker: Luis Guilherme Carvalho REGO (University of Santa Catarina, Brazil)
        Material: Abstract Video
    • 19:00 - 21:00 Informal dinner
  • Wednesday, 17 May 2023
    • 08:45 - 14:45
      Chair: Luca GRISANTI, CNR, Italy
      • 08:45 This is the way: Excited state simulations using SHARC 1h0'
        Speaker: Leticia GONZALEZ (University of Wien, Austria)
        Material: Abstract Video
      • 09:45 Coffee break 20'
      • 10:10 Calculation of Absorption and Emission Spectra in Explicit Solvent using Large-Scale DFT and Machine Learned Interatomic Potentials 1h0'
        Speaker: Nicholas D.M. HINE (University of Warwick, UK)
        Material: Abstract Video
      • 11:10 Group photo 5'
      • 11:10 Break 20'
      • 11:30 Machine learning for molecular design of plasmonic nanosystems 1h0'
        Speaker: Zsuzsanna KOCZOR-BENDA (University of Warwick, UK)
        Material: Abstract Video
      • 12:45 Lunch 1h0'
      • 13:45 Miramare break 1h0'
    • 14:45 - 18:30
      Chair: Jorge Jose KOHANOFF, Madrid Polytecnic University, Spain
      • 14:45 exciting NEWS 1h0'
        Speaker: Pasquale PAVONE (University of Humboldt, Germany)
        Material: Abstract Video
      • 15:45 Break 20'
      • 16:10 The Gamma (and open shell) challenge in GW and BSE calculations 1h0'
        Speaker: Layla MARTIN SAMOS (CNR, Italy)
        Material: Abstract Video
      • 17:10 Coffee break 20'
      • 17:30 Electromagnetic radiation in first-principles electron dynamics: an equation story 1h0'
        Speaker: Damian SCHERLIS (University of Buenos Aires, Argentina)
        Material: Abstract Video
  • Thursday, 18 May 2023
    • 08:45 - 14:00
      Chair: Uriel MORZAN, ICTP, Italy
      • 08:45 Learning about molecular excited states from high-throughput calculation: discovery and insight 1h0'
        Speaker: Alessandro TROISI (University of Liverpool, UK)
        Material: Abstract Video
      • 09:45 Coffee break 20'
      • 10:10 Exploring Plasmon Decay in Metallic Nanoparticles with Time-Dependent DFTB 1h0'
        Speaker: Christian SANCHEZ (University of Cuyo, Argentina)
        Material: Abstract
      • 11:10 Break 20'
      • 11:30 Vibrational Funnels for Energy Transfer in Organic Chromophores: Identification, monitoring and freezing normal modes 1h0'
        Speaker: Sebastian FERNANDEZ ALBERTI (National University of Quilmes, Argentina)
        Material: Abstract Video
      • 12:45 Lunch 1h15'
    • 14:00 - 20:30
      Chair: Valerio VITALE, University of Trieste, Italy
      • 14:00 From photon to neuron: the molecular mechanism of the primary event in vision 1h0'
        Speaker: Massimo OLIVUCCI (University of Siena, Italy)
        Material: Abstract Video
      • 15:00 Break 20'
      • 15:20 Going into the forbidden: Magnetic circular dichroism calculations for spin/dipolar forbidden transitions 1h0'
        Speaker: Nicolas FOGLIA (Max-Planck-Institut für Kohlenforschung, Germany)
        Material: Abstract Video
      • 16:20 Coffee break 20'
      • 16:40 A Hessian-free method to prevent zero-point energy leak in classical trajectory simulation 1h0'
        Speaker: Saikat MUKHERJEE (University of Aix-Marseille, France)
        Material: Abstract Video
      • 18:00 The self-consistent Maxwell-TDDFT method and its implementation in the new framework of the Octopus code 1h0'
        Speaker: Franco Paul BONAFÉ (Max Planck Institute for the Structure and Dynamics of Matter, Germany)
        Material: Abstract Video
      • 19:00 Poster session & Welcome reception 1h30'
  • Friday, 19 May 2023
    • 08:45 - 15:00
      Chair: Valerio VITALE, University of Trieste, Italy
      • 08:45 Exploring the Role of Indirect Excitons in Spectroscopic Properties of Materials: Insights from MBPT and Yambo Code 1h0'
        Speaker: Daniele VARSANO (CNR, Italy)
        Material: Abstract Video
      • 09:45 Coffee break 20'
      • 10:10 QUANTUM ESPRESSO: linear response codes on heterogeneous architectures 1h0'
        Speaker: Ivan CARNIMEO (SISSA, Italy)
        Material: Abstract Video
      • 11:10 Break 20'
      • 11:30 DFTB+ for excited states: an overview of the TD-DFTB implementations, its features, applications, and future challenges 1h0'
        Speaker: Carlos MEDRANO (University of Bremen, Germany)
        Material: Abstract Video
      • 12:45 Reception 1h15'
      • 14:00 Informal discussions/Round tables 1h0'