MRS/Kavli Future of Materials Virtual Workshop:
Computational Materials Science

Focus on Non-Equilibrium and Excited-State Dynamics in Materials


This three-day virtual workshop was held June 15-17, 2021. It brought together scientists working across the computational materials science field, those who predict highly-excited materials, ultra-fast dynamics and spectroscopy of materials, as well as those working on computing collective excitations in these systems. We discussed where the field of computational materials science is currently, where it is headed, what the possibilities are and what is needed.


Prineha Narang, Harvard University


Thomas Devereaux, Stanford University



  • Day 1 | June 15, 2021
    Predicting optically-excited nonequilibrium dynamics in molecular systems and quantum materials
    • Ab initio approaches to systems out-of-equilibrium and laser-dressed materials
    • Similarities and differences in quantum chemistry and materials physics approaches to excited states
    • What regimes are experiments probing?
  • Day 2 | June 16, 2021
    Computing excited-states in quantum materials and defects in solids
    • Excited states in low dimensional materials, collective excitations and quasiparticles
    • Defects in quantum materials under excitation
    • Electron-phonon dynamics, TD-DFT/GW, open quantum system approaches

  • Day 3 | June 17, 2021
    Predicting new topological materials and transport in topological materials science
    • New approaches in identifying and predicting classes of topological materials
    • Quantum transport in topological matter including microscopics and phonon / electron hydrodynamics
    • Predicting new non-equilibrium phases in topological materials

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