Our research combines theory and computation to study the dynamics of electrons in materials from first principles. Using these methods, we investigate electrons in materials with near-atomic length and femtosecond time resolutions, providing microscopic insight beyond the reach of experiment into the motion of electrons, their spin, and their coupling to atomic vibrations and defects in materials. One main goal of our research is advancing fundamental understanding of electron transport, ultrafast dynamics and light-matter interactions in materials. Another goal is using the unique microscopic insight provided by our calculations to advance applications in electronics, optoelectronics, energy and quantum technologies, as well as simulating and advancing the interpretation of novel ultrafast spectroscopies.
Recent News
- Our work on electron-phonon interactions in correlated materials, done in collaboration with Nicola Marzari's group at EPFL, is published in Physical Review Letters. Read the news article from EPFL.
- Hsiao-Yi wins a RIKEN Special Postdoctoral Fellowship and moves to Japan. Best of luck! 9-1-21
- I-Te receives the Alexander von Humboldt Fellowship and starts a postdoc at Max Planck, Hamburg. Well done! 8-15-21
- Hsiao-Yi wins Caltech's Demetriades-Tsafka-Kokkalis Prize for best PhD thesis in Nanotechnology. 6-2-21
- Marco has been promoted to Full Professor. Congratulations! 6-1-21
- Marco's CIQM seminar at Harvard on "Novel computational tools for electron dynamics in quantum materials" is available on YouTube. 5-1-21
- Caltech news features a story on our Perturbo code. 4-1-21
- Marco receives the ISSNAF "Franco Strazzabosco" Young Investigator Award for Research in Engineering. 12-1-20
- We hold the second virtual workshop of our PERTURBO code with over 120 participants. 11-18-20
- We hold the first virtual workshop of our PERTURBO code with over 50 participants. 10-15-20
- Marco's talk at the ICTP workshop on ultrafast charge dynamics in semiconductors is available on YouTube. 9-30-20
- Our papers on piezoelectric electron-phonon interaction and first-principles exciton-phonon calculations are both published in Physical Review Letters. 9-15-20
- Hsiao-Yi receives the prestigious J. Yang Fellowship from the J. Yang & Family Foundation. Congratulations! 5-5-20
Recent Publications
- Intermediate Polaronic Charge Transport in Organic Crystals
from a Cumulant plus Green-Kubo First Principles Approach.
(Submitted). arxiv 2106.09810 - Ab Initio Electron Dynamics in High Electric Fields:
Accurate Predictions of Velocity-Field Curves
Physical Review B (Letter) 2021 104, L100303. - Ab Initio Electron-Phonon Interactions
in Correlated Electron Systems
Physical Review Letters 2021 127, 126404. - Facile Ab Initio Approach for Self-Localized
Polarons from Canonical Transformations
Physical Review Materials 2021 5, 063805. - Combined Experimental-Theoretical Study of
Electron Mobility-Limiting Mechanisms in SrSnO3
Communications Physics 2021. - Radiative Properties of Quantum Emitters in Boron Nitride
from Excited State Calculations and Bayesian Analysis
npj Computational Materials 2021 7, 85. - Toward Precise Simulations of the Coupled Ultrafast Dynamics
of Electrons and Atomic Vibrations in Materials
Physical Review Research 2021 3, 023072. - Magnetotransport in Semiconductors and
Two-Dimensional Materials from First Principles
Physical Review B (Letter) 2021 103, L161103 (Editor's suggestion). - PERTURBO: A Software Package for Ab Initio Electron-Phonon
Interactions, Charge Transport and Ultrafast Dynamics
Comput. Phys. Commun. 2021 264, 107970.