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Computational Materials Science

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

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?

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

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

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

Experimental statement of the “problem”, talks by A. Cavalleri and D. Basov

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. *

Moderator: Tom Deveareux

**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

Speaker: David Mazziotti, University of Chicago

Speaker: Yuan Ping, UC Santa Cruz

**TBA**

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

Speakers: Kade Head-Marsden | John Philbin

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

Speaker: Arun Bansil, Northwestern University

Speaker: Lukas Muechler, Flatiron Institute

Closing Remarks

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