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.
- 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
- Caltech features our recent work on charge transport in strontium titanate breaking the quasiparticle picture and 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
- We give talks at the APS March Meeting in Boston 3-10-19
- Shiyuan Gao joins the group as a new postdoc 1-15-19
- Our work on computing electron-phonon interactions in the presence of soft modes is published in Physical Review Letters. 11-30-18
- Xiao Tong receives the prestigious Resnick graduate fellowship. Congratulations! 10-28-18
- We receive funding from the DOE as part of a Caltech team investigating quantum states in two-dimensional materials 9-28-18
- Our joint theory-experiment work on the Rashba effect in halide perovskites is featured in the Caltech News! 6-20-18
- The APS March Meeting comes to Los Angeles! Marco will give an invited talk on carrier dynamics and a tutorial on electron-phonon coupling. The group will give talks on several topics 3-1-18 .
- Marco receives the NSF CAREER Award 12-15-17
- Our work on ultrafast carrier dynamics in GaN and the origin of the efficiency droop in LEDs is featured in the Caltech News! 11-20-17
- Marco receives the AFOSR Young Investigator Award 10-10-17
- Marco gives an invited talk at the World Association of Theoretical and Computational Chemistry (WATOC) 2017 conference. 9-1-17
- We receive funding from Caltech's Space Solar Initiative. 8-1-17
- Our joint experiment-theory work on hot carrier super-diffusion is featured in the Caltech News! 6-15-17
- Two graduate students, Hsiao-Yi Chen (Physics) and Xiao Tong (Materials Science), join the group! 4-15-17
- Marco gives talks at Trinity College, Cambridge University and EPFL on our work on electron-phonon interactions and excited carrier dynamics. 4-15-17
- Our work on Super-Diffusion of Excited Carriers in Silicon, a theory-experiment collaboration with Prof. Ahmed Zewail, is accepted in Nature Communications! 3-3-17
- Luis, Jin-Jian, Vatsal, I-Te and Marco will present at the APS March Meeting. 3-2-17
- Marco gives two talks at the TMS conference in San Diego. 3-1-17
- Marco gives a Materials Research Lecture at Caltech on the Electron-Phonon Interaction. 2-15-17
- Jin-Jian's article on ab initio polar phonon scattering is published in Physical Review B as a rapid communication. 11-28-16
- The Psi-K features Marco's review article on ab initio electron and phonon dynamics. Read the summary and the review article. 11-4-16
- The NERSC supercomputing center features Marco's research on carrier dynamics and solar cells. Read the news article and interview. 10-19-16
- We receive funding through the NSF SI2 program to develop a code for electron dynamics 9-10-16
- We welcome three new graduate students, Austin, Megan, and Nien-En! 8-1-16
- Marco's research on hot carriers featured on phys.org 6-13-16
- Vatsal is awarded the prestigious Resnick graduate fellowship. Congratulations! 5-17-16
- Marco's review on computational methods for solar cells published in Energy and Environmental Science
- Vatsal, I-Te, Seva, and Marco give talks at the APS March Meeting in Baltimore 3-14-16
- The group is awarded a start-up supercomputing time allocation at XSEDE, an NSF-funded center 1-25-16
- Marco gives an invited talk at the biennial Total Energy and Force Methods international workshop in Luxembourg 1-14-16
- The group is awarded supercomputing time at NERSC, a DOE-funded center 1-12-16
- Jin Jian Zhou joins the group as a JCAP-funded postdoc 12-15-15
- Marco will give three invited talks in Europe, at Oxford, Imperial, and CFEL in Hamburg, on our recent work on ultrafast carrier dynamics in semiconductors 11-15-15
- We obtain funding from JCAP, a DOE-BES supported hub to study the basic science of artificial photosynthesis 10-1-15
- Luis Agapito joins the group as a senior postdoc 10-1-15
- Marco wins the 2015 Psi-K Volker Heine Young Investigator Award 9-8-15
- Long-Range Quadrupole Electron-Phonon
Interaction from First Principles.
(Submitted). arxiv 2003.13782
- Exciton-Phonon Interaction and Relaxation Times
from First Principles.
(Submitted). arxiv 2002.08913
- Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles:
Impact on Charge Transport in GaN.
(Submitted). arxiv 2002.08351
- PERTURBO: A software package for ab initio electron-phonon interactions,
charge transport and ultrafast dynamics.
(Submitted). arxiv 2002.02045
- Physical Origin of the One-Quarter Exact Exchange
in Density Functional Theory.
(Submitted). arxiv 1810.02446
- 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.
- Predicting Charge Transport in the Presence of Polarons:
The Beyond-Quasiparticle Regime in SrTiO3.
Physical Review Research 2019 1, 033138.
- Precise Radiative Lifetimes in Bulk Crystals from First Principles:
The Case of Wurtzite GaN.
J. Phys. Condens. Matter 2019 32, 084001. Also at arxiv 1908.09962
- Ab Initio Calculations of Exciton Radiative Lifetimes
in Bulk Crystals, Nanostructures and Molecules.
Physical Review B 2019 100, 075135.
- Efficient Ab Initio Calculations of Electron-Defect
Scattering and Defect-Limited Carrier Mobility.
Physical Review Materials 2019 3, 033804. (Editor's Suggestion)
- Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3
Perovskite from First Principles.
Physical Review Letters 2018 121, 226603.
- Ab Initio Electron-Phonon Interactions
Using Atomic Orbital Wavefunctions.
Physical Review B 2018 97, 235146.
- Theory and Ab Initio Computation of the Anisotropic Light Emission
in Monolayer Transition Metal Dichalcogenides.
Nano Letters 2018 18, 3839.
- Inversion Symmetry and Bulk Rashba Effect in Methylammonium Lead Iodide Perovskite Single Crystals.
Nature Communications 2018 9, 1829.
- Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in a Naphthalene Crystal. Physical Review B 2018 97, 115203.
- Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop. Nano Letters 2017, 17, 5012-5019.
- Super-Diffusion of Excited Carriers in Semiconductors.
Nature Communications 2017 8:15177.
- Using Defects to Store Energy in Materials – a Computational Study. Scientific Reports 2017 7:3403.
- Ab Initio Electron Mobility and Polar Phonon Scattering in GaAs. Physical Review B (Rapid Communication) 2016, 94, 201201.
- Ab Initio Electronic Relaxation Times and Transport in Noble Metals. Physical Review B 2016, 94, 155105.
- First-Principles Dynamics of Electrons and Phonons.
Eur. J. Phys. B 2016, 89, 239.
- Computer Simulations across Time and Length Scales in Photovoltaics. Energy Env. Sci. 2016, 9, 2197.
- Optical and Electronic Properties of Two-Dimensional Layered Materials. Nanophotonics 2016, 5, 111-125.
- Theory and Computation of Hot Carriers Generated by Surface Plasmon Polaritons in Noble Metals.
Nature Communications 2015, 6, 7044.
- Exciton Radiative Lifetimes in Layered Transition Metal Dichalcogenides. Nano Letters 2015, 15, 2794.
- Ab Initio Study of Hot Electrons in GaAs.
PNAS 2015, 112, 5291-5296.
- Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon.
Physical Review Letters 2014, 112, 257402.