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 pump-probe spectroscopies.
Recent News
- 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 Chen receives the prestigious J. Yang Fellowship from the J. Yang & Family Foundation. Congratulations! 5-5-20
- Marco and Jin-Jian were to give invited talks at the 2020 APS March Meeting. Slides of their talks are available on the APS website (links: Marco's talk on ultrafast dynamics , Jin-Jian's talk on charge transport in oxides ) 4-1-20
- Our PERTURBO code is available for download.
PERTURBO computes electron-phonon interactions, charge transport, and ultrafast carrier dynamics. It is efficient, parallelized, and carefully tested. Its workflows are intuitive and user friendly.
The paper accompanying PERTURBO is available on arXiv. 2-6-20 - Ivan Maliyov joins the group as a new postdoc 1-1-20
- Caltech features our recent work on transport in strontium titanate beyond the quasiparticle regime and breaking the Planckian limit. 12-9-19
- Marco wins an Emerging Young Investigator Award at the 4th Functional Oxide Thin Films for Advanced Energy and Information Technology Conference in Portugal. 7-20-19
- Marco gives two invited talks at the ACS Spring Meeting in Orlando 4-1-19
Recent Publications
- Electron-phonon interactions in transition
metal oxides in the framework of DFT+U
(Submitted). arxiv 2102.06840 - Magnetotransport in semiconductors and
two-dimensional materials from first principles.
(Submitted). arxiv 2101.06457 - Facile ab initio approach for self-localized
polarons from canonical transformations.
(Submitted). arxiv 2011.03620 - Toward precise simulations of the coupled ultrafast dynamics
of electrons and atomic vibrations in materials.
(Submitted). arxiv 2009.07958 - Radiative Properties and Excitons of Candidate
Defect Emitters in Hexagonal Boron Nitride.
(Submitted). arxiv 2007.10547 - PERTURBO: A software package for ab initio electron-phonon interactions,
charge transport and ultrafast dynamics.
(Submitted). arxiv 2002.02045 - Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles:
Impact on Charge Transport in GaN.
Physical Review Letters 2020 125, 136602 - Long-Range Quadrupole Electron-Phonon
Interaction from First Principles.
Physical Review B 2020 102, 125203 - Exciton-Phonon Interaction and Relaxation Times
from First Principles.
Physical Review Letters 2020 125, 107401 - Physical Origin of the One-Quarter Exact Exchange
in Density Functional Theory.
J. Phys. Condens. Matter 2020 32, 385501. - Ab Initio Electron-Two-Phonon Scattering in GaAs from
Next-to-Leading Order Perturbation Theory.
Nature Communications 2020 11, 1607. - Ab Initio Electron-Defect Interactions Using Wannier Functions.
npj Computational Materials 2020 6, 17. - Spin-Phonon Relaxation Times in
Centrosymmetric Materials from First Principles.
Physical Review B 2020 101, 045202.