Our group develops theory and computational methods to study the behavior of electrons in materials.
We focus on first-principles calculations, which can predict the properties of materials using numerical quantum mechanics without any input from experiments. Our research sheds light on the quantum interactions and dynamics of electrons, atomic vibrations, spin, and other excitations in condensed matter.
Knowledge of these microscopic processes advances the understanding of transport, nonequilibrium dynamics, spin physics, and light-matter interactions. This work spans a wide range of conventional and quantum materials with both fundamental interest and technological applications.
We have openings for graduate students. Please contact Prof. Bernardi to discuss.
Recent News
- We report a technique to compress electron-phonon interactions and greatly accelerate their calculation. Read the paper in Physical Review X and the story from Caltech News. 6-1-24
- Our paper on electron-phonon interactions in strongly correlated materials is featured as Editor's Suggestion in Physical Review Materials. 9-9-23
- David Abramovitch receives the NSF Graduate Research Fellowship. Congratulations! 4-10-23
- Our work on spin-phonon interactions and spin dynamics is published in Physical Review Letters and Physical Review B as Editor's Suggestion.
Read the story from Caltech News. 11-15-22 - Marco gives a plenary talk at the 23rd Asian Workshop on First-Principles Electronic Structure Calculations. 11-1-22
- Our group is part of the DOE SciDAC center for simulation of nonequilibrium dynamics in materials. 9-1-22
Recent Publications
- First-principles electron-phonon interactions and polarons
in the parent cuprate La2CuO4.
Submitted. Preprint: arXiv 2401.11322 - Respective roles of electron-phonon and electron-electron interactions
in the transport and quasiparticle properties of SrVO3
Physical Review Letters 2024 (accepted). Preprint: arXiv 2404.07772 -
Data-driven compression of electron-phonon interactions.
Physical Review X 2024, 14, 021023.
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Dynamic mode decomposition of nonequilibrium electron-phonon dynamics:
accelerating the first-principles real-time Boltzmann equation.
npj Computational Materials 2024, 10, 123. - First-principles electron-phonon interactions
and electronic transport in large-angle twisted bilayer graphene.
Physical Review Materials 2024, 8, L051001.