Our group develops theory and computational methods to study the behavior of electrons in materials. We use so-called first-principles methods, which can predict the properties of materials by numerically solving the equations of quantum mechanics without any input from experiment. This research provides microscopic insight beyond the reach of experiments, characterizing the interactions and motion of the electrons with ultrashort time and spatial resolutions. One goal is to advance fundamental understanding of electron transport, nonequilibrium dynamics and light-matter interactions in materials ranging from semiconductors to oxides, organic crystals and quantum materials. Another goal is to use this knowledge to study materials and devices electronics, optoelectronics, energy and quantum technologies. Please explore the Research section of this website for more extensive discussions on our work.
- 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
- We receive support from the National Science Foundation to continue the development of our Perturbo code. Stay tuned! 8-1-22
- Marco's IPAM talk on Precise Quantum Mechanical Calculations of Electron Interactions and Dynamics is available on YouTube. 4-18-22
- We released Perturbo v2.0 with many new capabilities. 3-14-22
- First-principles electron-phonon interactions and polarons
in the parent cuprate La2CuO4.
Submitted. Preprint: arXiv 2401.11322
- Dynamic mode decomposition of nonequilibrium electron-phonon dynamics:
accelerating the first-principles real-time Boltzmann equation.
Submitted. Preprint: arXiv 2311.07520
Data-driven compression of electron-phonon interactions.
Submitted. Preprint: arXiv 2401.11393
Carbon-Related Quantum Emitter in Hexagonal Boron Nitride
with Homogeneous Energy and 3-Fold Polarization.
Nano Letters 2024.
Efficient Mean-Field Simulation of Quantum Circuits
Inspired by Density Functional Theory.
Journal of Chemical Theory and Computation 2023, 19, 8066.
Combining electron-phonon and dynamical mean field theory calculations of correlated materials: transport in the correlated metal Sr2RuO4.
Physical Review Materials 2023 7, 093801. (Editor's Suggestion)
Computing Electron Dynamics in Momentum Space.
Nature Computational Science 2023 3, 480.
Dominant two-dimensional electron-phonon interactions
in the bulk Dirac semimetal Na3Bi.
Nano Letters 2023 23, 3947.