J. Yao, I. Maliyov, D. J. Gardner, C. S. Woodward, M. Bernardi
Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics
Using Adaptive and Multirate Time Integration
Submitted. Preprint: arXiv 2412.13402

Y. Luo, J. Park, M. Bernardi
First-principles diagrammatic Monte Carlo for electron-phonon interactions and polarons
Submitted.

B.K. Chang, I. Timrov, J. Park, J.-J. Zhou, N. Marzari, M. Bernardi
First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4.
Submitted. Preprint: arXiv 2401.11322

B. K. Chang, M. Bernardi
Bandlike charge transport and electron-phonon coupling in organic molecular crystals.
J. Phys. Condens. Matter 2025 37, 095704.

2024

D.J. Abramovitch, J. Mravlje, J.-J. Zhou, A. Georges, M. Bernardi
Respective roles of electron-phonon and electron-electron interactions
in the transport and quasiparticle properties of SrVO3
Physical Review Letters 2024 133, 186501.

Y. Luo, D. Desai, B. K. Chang, J. Park, M. Bernardi
Data-driven compression of electron-phonon interactions.
Physical Review X 2024, 14, 021023.
Read the Caltech news press article on this work.

S. Gao, J.-J. Zhou, Y. Luo, M. Bernardi
First-principles electron-phonon interactions and electronic transport
in large-angle twisted bilayer graphene.
Physical Review Materials 2024, 8, L051001

I. Maliyov, J. Yin, J. Yao, C. Yang, M. Bernardi
Dynamic mode decomposition of nonequilibrium electron-phonon dynamics:
accelerating the first-principles real-time Boltzmann equation.
npj Computational Materials 2024, 10, 123

F. Liu, Z. Yang, D. Abramovitch, S. Guo, K.A. Mkhoyan, M. Bernardi, B. Jalan
Deep-ultraviolet transparent conducting SrSnO3 via heterostructure design.
Science Advances 2024 10, eadq7892.
Read the news article from University of Minnesota on this work.

Y. Huang, P. Sun, S. W. Teitelbaum, H. Li, Y. Sun, N. Wang, S. Song, T. Sato, M. Chollet, T. Osaka, I. Inoue, R. A. Duncan, H. D. Shin, J. Haber, J.-J. Zhou, M. Bernardi, M. Gu, J. M. Rondinelli, M. Trigo, M. Yabashi, A. A. Maznev, K. A. Nelson, D. Zhu, D. A. Reis
Hard X-ray Generation and Detection of Nanometer-Scale Localized Coherent Acoustic Wave Packets in SrTiO3 and KTaO3.
Physical Review X 2024, 14, 041010.

D. Zhong, S. Gao, M. Saccone, J. Greer, M. Bernardi, S. Nadj-Perge, A. Faraon
Carbon-Related Quantum Emitter in Hexagonal Boron Nitride with Homogeneous Energy
and Three-fold Polarization.
Nano Letters 2024, 24, 1106.

2023

M. Bernardi
Efficient Mean-Field Simulation of Quantum Circuits Inspired by Density Functional Theory.
Journal of Chemical Theory and Computation 2023, 19, 8066.

D. Abramovitch, J.-J. Zhou, J. Mravlje, A. Georges, M. Bernardi
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)

M. Bernardi
Computing Electron Dynamics in Momentum Space.
Nature Computational Science 2023 3, 480.

D. Desai, J. Park, J.-J. Zhou, M. Bernardi
Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi.
Nano Letters 2023 23, 3947.

2022

H.-Y. Chen, D. Sangalli, M. Bernardi
First-Principles Ultrafast Exciton Dynamics and Time-Domain Spectroscopies:
Dark-Exciton Mediated Valley Depolarization in Monolayer WSe2.
Physical Review Research 2022 4, 043203.

J. Park, Y. Luo, J.-J. Zhou, M. Bernardi
Many-Body Theory of Phonon-Induced Spin Relaxation and Decoherence.
Physical Review B 2022 106, 174404 (Editor's Suggestion)

J. Park, J.-J. Zhou, Y. Luo, M. Bernardi
Predicting Phonon-Induced Spin Decoherence from First Principles:
Colossal Spin Renormalization in Condensed Matter.
Physical Review Letters 2022 129, 197201.
Read the Caltech news press article on this work.

H.-Y. Chen, A. Mitridate, T. Trickle, Z. Zhang, M. Bernardi, K. M. Zurek
Dark Matter Direct Detection in Materials with Spin-Orbit Coupling.
Physical Review D 2022 106, 015024.

Y. Luo, B. K. Chang, M. Bernardi
Comparison of the Canonical Transformation and Energy Functional Formalisms
for Ab Initio Calculations of Self-Localized Polarons.
Physical Review B 2022 105, 155132.

B. K. Chang, J.-J. Zhou, N.-E. Lee, M. Bernardi
Intermediate Polaronic Charge Transport in Organic Crystals from a Many-Body First Principles Approach.
npj Computational Materials 2022 8, 63.

I.-T. Lu, J.-J. Zhou, J. Park, M. Bernardi
Ab Initio Ionized-Impurity Scattering and Charge Transport in Doped Materials.
Physical Review Materials 2022 6, L010801.

2021

I. Maliyov, J. Park, M. Bernardi
Ab Initio Electron Dynamics in High Electric Fields: Accurate Predictions of Velocity-Field Curves.
Physical Review B 2021 104, L100303.

J.-J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi
Ab Initio electron-phonon interactions in correlated electron systems.
Physical Review Letters 2021 127, 126404.

N.-E. Lee, H.-Y. Chen, J.-J. Zhou, M. Bernardi
Facile ab initio approach for self-localized polarons from canonical transformations.
Physical Review Materials 2021 5, 063805.

T. Truttmann, J.-J. Zhou, I-T. Lu, A. Rajapitamahuni, F. Liu, M. Bernardi and B. Jalan
Combined Experimental-Theoretical Study of Electron Mobility-Limiting Mechanisms in SrSnO3.
Communications Physics 2021, 4, 241.

S. Gao, H.-Y. Chen, M. Bernardi
Radiative Properties of Quantum Emitters in Boron Nitride from Excited State Calculations and Bayesian Analysis.
npj Computational Materials 2021 7, 85.

X. Tong, M. Bernardi
Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials.
Physical Review Research 2021 3, 023072.

D.C. Desai, B. Zviazhynski, J.-J. Zhou, M. Bernardi
Magnetotransport in semiconductors and two-dimensional materials from first principles.
Physical Review B 2021 103, L161103 (Editor's suggestion).

J.-J. Zhou, J. Park, I.-T. Lu, I. Maliyov, X. Tong, M. Bernardi
PERTURBO: A software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics.
Comput. Phys. Commun. 2021, 264, 107970.
Read the Caltech news press article on this work.

2020

V. Jhalani, J.-J. Zhou, J. Park, C. E. Dreyer, M. Bernardi
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles:
Impact on Charge Transport in Wurtzite GaN.
Physical Review Letters 2020 125, 136602

J. Park, J.-J. Zhou, V. Jhalani, C. E. Dreyer, M. Bernardi
Long-Range Quadrupole Electron-Phonon Interaction from First Principles.
Physical Review B 2020 102, 125203

H.-Y. Chen, D. Sangalli, M. Bernardi
Exciton-Phonon Interaction and Relaxation Times from First Principles.
Physical Review Letters 2020 125, 107401

M. Bernardi
Physical Origin of the One-Quarter Exact Exchange in Density Functional Theory.
J. Phys. Condens. Matter 2020 32, 385501.

N.-E. Lee, J.-J. Zhou, H.-Y. Chen, M. Bernardi
Ab Initio Electron-Two-Phonon Scattering in GaAs from Next-to-Leading Order Perturbation Theory.
Nature Communications 2020 11, 1607.

I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
Ab Initio Electron-Defect Interactions Using Wannier Functions.
npj Computational Materials 2020 6, 17.

J. Park, J.-J. Zhou, M. Bernardi
Spin-Phonon Relaxation Times in Centrosymmetric Materials from First Principles.
Physical Review B 2020 101, 045202

2019

J.-J. Zhou, M. Bernardi
Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO3.
Physical Review Research 2019 1, 033138.
Read the press article on this work in the Caltech news.

V. Jhalani, H.-Y. Chen, M. Palummo, M. Bernardi
Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN.
J. Phys. Condens. Matter 2019 32, 084001.
Part of the 2019 Emerging Leaders in Condensed Matter.

H.-Y. Chen, V. A. Jhalani, M. Palummo, M. Bernardi
Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules.
Physical Review B 2019 100, 075135.

I.-T. Lu, J.-J. Zhou, M. Bernardi
Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility.
Physical Review Materials 2019 3, 033804. (Editor's Suggestion)

A. J. Martinolich, C.-W. Lee, I-T. Lu, S. Bevilacqua, M. Preefer, M. Bernardi, A. Schleife and K. See
Solid-State Divalent Ion Conduction in ZnPS3
Chem. Mater. 2019 31, 3652.

2018

J.-J. Zhou, O. Hellman, M. Bernardi
Electron-Phonon Scattering in the Presence of Soft Modes
and Electron Mobility in SrTiO3 Perovskite from First Principles.
Physical Review Letters 2018 121, 226603.
Read the press article on this work in the Caltech news.

L. Agapito, M. Bernardi
Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions.
Physical Review B 2018 97, 235146.

H.-Y. Chen, M. Palummo, D. Sangalli, M. Bernardi
Theory and Ab Initio Computation of the Anisotropic Light Emission
in Monolayer Transition Metal Dichalcogenides.
Nano Letters 2018 18, 3839.

K. Frohna, T. Deshpande, J. Harter, W. Peng, B. A. Barker,
J. B. Neaton, S. G. Louie, O. M. Bakr, D. Hsieh, M. Bernardi
Inversion Symmetry and Bulk Rashba Effect in Methylammonium Lead Iodide Perovskite Single Crystals.
Nature Communications 2018 9, 1829.
Read the press article on this work in the Caltech news.

N.-E. Lee, J.-J. Zhou, L. Agapito, M. Bernardi
Charge Transport in Organic Molecular Semiconductors from First Principles:
The Band-Like Hole Mobility in Naphthalene Crystal.
Physical Review B 2018 97, 115203.

M. Bernardi and J.C. Grossman
Photovoltaics: Advances in First Principles Modeling - Overview.
Handbook of Materials Modeling: Applications: Current and Emerging Materials 2018 pages 1-8.

2017

V. A. Jhalani*, J.-J. Zhou*, M. Bernardi
Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop.
Nano Letters 2017 17, 5012. (*Equal contributors).
Read the press article on this work in the Caltech news.

E. Najafi, V. Ivanov, A. Zewail, M. Bernardi
Super-Diffusion of Excited Carriers in Semiconductors.
Nature Communications 2017 8, 15177.
Read the press article on this work in the Caltech news.

I. Lu, M. Bernardi
Using Defects to Store Energy in Materials - a Computational Study.
Scientific Reports 2017 7, 3403.

2016

J.-J. Zhou, M. Bernardi
Ab initio Electron Mobility and Polar Phonon Scattering in GaAs.
Physical Review B (Rapid Communication) 2016 94, 201201.

M. Bernardi
First-Principles Dynamics of Electrons and Phonons.
European Journal of Physics B 2016 89, 239.
Link to full text

M. Bernardi and J. C. Grossman
Computer Calculations across Time and Length Scales in Photovoltaics.
Energy and Environmental Science 2016 9, 2197.

J. Mustafa*, M. Bernardi*, J. B. Neaton, S. G. Louie
Ab Initio Electronic Relaxation Times and Transport in Noble Metals.
Physical Review B 2016 94, 155105. (*Equal Contributors).

M. Bernardi, C. Ataca, M. Palummo, J. C. Grossman
Optical and Electronic Properties of Two-Dimensional Layered Materials.
Nanophotonics 2016 5, 111.

M. Bernardi, J. Mustafa, J. B. Neaton, S. G. Louie
Theory and Computation of Hot Carriers Generated by Surface Plasmon Polaritons in Noble Metals.
Nature Communications 2015 6, 7044.

M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, S. G. Louie
Ab Initio Study of Hot Electrons in GaAs.
Proceeding of the National Academy of Sciences U.S.A. (PNAS) 2015, 112, 5291.

M. Palummo*, M. Bernardi*, J. C. Grossman
Exciton Radiative Lifetimes in Layered Transition Metal Dichalcogenides.
Nano Letters 2015 15, 2794. (*Equal Contributors).

M. Bernardi, D. Vigil-Fowler, J. Lischner, J. B. Neaton, S. G. Louie
Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon.
Physical Review Letters 2014 112, 257402.
Read the news story from LBL about this article: "First Ab Initio Method for Characterizing Hot Carriers
Could Hold the Key to Future Solar Cell Efficiencies".

M. Gong, T. A. Shastry, Y. Xie, M. Bernardi, D. Jasion, K. A. Luck,
T. J. Marks, J. C. Grossman, S. Ren, M. Hersam
Polychiral Semiconducting Carbon Nanotube-Fullerene Solar Cells.
Nano Letters 2014 14, 5308.
Read more about this work in the feature articles on IEEE Spectrum News, Physics World, and Solar Daily.

F. Risplendi, M. Bernardi, G. Cicero, J. C. Grossman
Structure-Property Relations in Amorphous Carbon for Photovoltaics.
Applied Physics Letters 2014, 105, 043903.

A. El-Ballouli, E. Alarousu, M. Bernardi, S. Aly, A. LaGrow, O. Bakr, O. Mohammed
Quantum Confinement-Tunable Ultrafast Charge Transfer at the PbS Quantum Dot and PCBM Fullerene Interface.
Journal of the American Chemical Society 2014 136, 6952.
This article was featured in the cover of JACS

M. Bernardi, J. C. Grossman
Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis.
The Journal of Physical Chemistry C 2013 117, 26896.

M. Bernardi, M. Palummo, J. C. Grossman
Extraordinary Sunlight Absorption and 1 nm-Thick Photovoltaics using Two-Dimensional Monolayer Materials.
Nano Letters 2013 13, 3664. Cited over 1,000 times.
Read more about this work in the MIT News, Materials 360, Energy Vulture, NERSC news.

P. V. Kumar, M. Bernardi, J. C. Grossman
The Impact of Functionalization on the Stability, Work Function and Photoluminescence of Reduced Graphene Oxide.
ACS Nano 2013 7, 1638.

M. Bernardi, M. Palummo, J. C. Grossman
Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells.
ACS Nano 2012 6, 10082.

M. Bernardi, J. Lohrman, P. Kumar, A. Kirkeminde, N. Ferralis, J. C. Grossman, S. Ren
Nanocarbon-Based Photovoltaics.
ACS Nano 2012 6, 8896.
Read more about this work in Scientific American.

M. Bernardi, M. Palummo, J. C. Grossman
Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers.
Physical Review Letters 2012 108, 226805.

M. Bernardi, N. Ferralis, J. H. Wan, R. Villalon, J. C. Grossman
Solar Energy Generation in Three Dimensions.
Energy and Environmental Science 2012 5, 6880.
Read more about this work in the MIT News and Technology Review.

S. Ren*, M. Bernardi*, R.R. Lunt, V. Bulovic, J. C. Grossman, S. Gradecak
Towards Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical and Optical Properties.
Nano Letters 2011 11, 5316. (*Equal Contributors).

M. Bernardi, M. Giulianini, J. C. Grossman
Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells.
ACS Nano 2010 4, 6599.

B. Myers, M. Bernardi, J. C. Grossman
Three-Dimensional Photovoltaics.
Applied Physics Letters 2010 96, 071902.

L. Persichetti, A. Sgarlata, M. Fanfoni, M. Bernardi, A. Balzarotti
Step-step Interaction on Vicinal Si (001) Surfaces Studied by Scanning Tunneling Microscopy.
Physical Review B 2009 80, 075315.

M. Bernardi, A. Sgarlata, M. Fanfoni, A. Balzarotti, N. Motta
A Study of the Pair Distribution Function of Self-Organized Ge Quantum Dots.
Applied Physics Letters 2008 93, 031917.

Publications

Submissions and Preprints

2025