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

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

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

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


Day 1 | June 15, 2021

    Opening Remarks from the Organizers, the Kavli Foundation and MRS

    Excited-states from a chemistry perspective
    Speaker: Emily Carter, UCLA

    Nonequilibrium dynamics from a condensed matter perspective
    Speaker: Angel Rubio, Max Planck Institute for the Structure and Dynamics of Matter

    Panel Discussion: Bridging across theoretical and computational materials physics, condensed matter and quantum chemistry approaches to excited-states and non-equilibrium dynamics
    Panelists: Emily Carter, Angel Rubio, and Tom Deveareux
    Moderator: Prineha Narang

    “Pairing” Experiment and Theory: Regimes of non-equilibrium dynamics
    Experimental statement of the “problem”, talks by A. Cavalleri and D. Basov

    Experimental directions in photo-induced superconductivity and open questions
    Speaker: Andrea Cavalleri, Max Planck Institute for the Structure and Dynamics of Matter

    Experimental probes of dynamics in quantum matter
    Speaker: Dmitri Basov, Columbia University

    Computational materials science approaches to dynamics in quantum matter

    Non-perturbative and non-equilibrium dynamics
    Speaker: Eugene Demler, Harvard University

    Non-equilibrium dynamics from an atomistic perspective
    Speaker: James Rondinelli, Northwestern University

    “Short” Talks
    Speakers: Vedika Khemani, Stanford University | Kenneth Burch, Boston College | Martin Claassen, University of Pennsylvania

    Lightning Talks
    Speakers: Jon Curtis | Johannes Flick

    Panel Discussion: Incorporating ab initio and model Hamiltonian approaches to non-equilibrium dynamics that access experimentally realizable regimes.
    Panelists: Eugene Demler, James Rondinelli, Vedika Khemani, Dmitri Basov, and Kenneth Burch
    Moderator: Tom Deveareux

    Day 2 | June 16, 2021

      Optical excitations in quantum materials from first principles
      Speaker: Giulia Galli, University of Chicago

      Transport approaches
      Speaker: Nicola Marzari, EPFL

      Excited-state dynamics
      Speaker: Diana Qiu, Yale

      Panel Discussion: Advances and breakthroughs needed in computational materials science to capture excited-states, transport and interactions with the lattice.
      Panelists: Giulia Galli, Nicola Marzari, and Diana Qiu
      Moderator: Prineha Narang

      Open quantum systems approaches in materials science
      Speaker: David Mazziotti, University of Chicago

      Exciton and spin dynamics in two-dimensional systems from first-principles
      Speaker: Yuan Ping, UC Santa Cruz

      Speaker: Felipe Jornada, Stanford University

      Electron and ion dynamics in materials due to particle radiation and optical excitation
      Speaker: Andre Schleife, University of Illinois Urbana-Champaign

      Lightning Talks
      Speakers: Kade Head-Marsden | John Philbin

      Panel Discussion: First principles quasiparticle and open quantum system approaches in computational materials science
      Panelists: David Mazziotti, Yuan Ping, Felipe Jornada and Andre Schleife
      Moderator: Tom Deveareux


      Day 3 | June 17, 2021

        The focus of day 3 is on computational and theoretical methods to describe an exciting new class of materials: Dirac and Weyl topological semimetals. In the past five years, the study of topology as it relates to physical systems has exploded. Work in topological condensed matter physics escalated in the early 2000s with the predictions of topologically protected states of matter, and the subsequent experimental discoveries of topological insulators in real two- and three-dimensional material systems made it a rapidly growing topic. Semimetals that host Weyl and Dirac fermionic excitations, condensed matter analogues of high-energy excitations, as well as chiral crystals which allow for new fermionic excitations that have no high energy physics counterparts, are each an interesting system in their own right. Many remarkable properties of these topological materials may be described as being distinct consequences of the chiral anomaly, a well-known phenomenon in relativistic quantum field theory. Interestingly, Weyl nodes can be induced or moved energetically in a material by driving with electromagnetic radiation; this presents a unique opportunity in non-equilibrium control of topological materials. Signatures of unconventional transport in these systems have also ignited substantial debate in the community.

        Topological materials discovery
        Speaker: Claudia Felser, Max Planck Institute for Chemical Physics of Solids

        Non-equilibrium behavior of topological materials
        Speaker: Gil Refael, California Institute of Technology

        Transport and dynamics in topological materials
        Speaker: Ady Stern, Weizmann Institute for Science

        Panel Discussion: Advances and breakthroughs needed in computational materials science to predict and understand topological materials away from equilibrium. Bonus: transport in topological materials.
        Panelists: Claudia Felser, Ady Stern, Gil Refael and Maia Vergniory
        Moderator: Prineha Narang

        Ab initio approaches in topological materials science
        Speaker: Arun Bansil, Northwestern University

        Lightning Talks
        Speaker: Lukas Muechler, Flatiron Institute

        Closing Remarks