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 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. 11-15-21
- Marco gives a plenary talk at the 23rd Asian Workshop on First-Principles Electronic Structure Calculations. 11-1-22
- 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
- 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. 9-15-21
- 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
Efficient Mean-Field Simulation of Quantum Circuits
Inspired by the Many-Electron Problem.
Submitted. Preprint: arXiv 2210.16465
First-Principles Ultrafast Exciton Dynamics and
Time-Domain Spectroscopies: Dark-Exciton Mediated
Valley Depolarization in Monolayer WSe2.
Physical Review Research (Accepted).
Preprint: arXiv 2210.05964
Many-body theory of phonon-induced spin relaxation and decoherence.
Physical Review B 2022 106, 174404 (Editor's Suggestion)
Predicting Phonon-Induced Spin Decoherence from First Principles:
Colossal Spin Renormalization in Condensed Matter.
Physical Review Letters 2022 129, 197201
- Dark Matter Direct Detection in Materials with Spin-Orbit Coupling.
Physical Review D 2022 106, 015024
- Comparison of the Canonical Transformation and Energy Functional
Formalisms for Ab Initio Calculations of Self-Localized Polarons.
Physical Review B 2022 105, 155132
- Intermediate Polaronic Charge Transport in Organic Crystals
from a Many-Body First Principles Approach.
npj Computational Materials 2022 8, 63