Publications
Publications
See also the Google Scholar profile.
Submissions and Preprints
88. L. Tan, S. Iyer, I. Maliyov, J. Park, M. Bernardi
Strain-tunable spin relaxation in germanium from first principles.
Submitted. arXiv 2608.31169
87. K. B. Le, M. Bernardi, and co-authors
2026 Roadmap: First-principles electron-phonon interactions in optical properties.
Submitted.
86. S. Glotzer, T. Chiarotti, D. J. Abramovitch, J. Maile, E. Williams, J.R. Kim, A. Llanos, S. Salmani-Rezaie, M. Bernardi, J. Falson
Magnetic field-induced superconductivity in a non-magnetic oxide.
Submitted.
85. D. J. Abramovitch, M. Bernardi
Predicting electron-phonon coupling and electronic transport at the moire' scale in twisted bilayer graphene.
Submitted. Preprint: arXiv 2603.14800
2026
84. I. Maliyov, P. J. Kabacinski, H. Hosseini, T. Weatherley, A. Tuktamyshev, S. Sanguinetti, N. Grandjean, S. Dal Conte, M. Bernardi, G. Cerullo
Transient absorption signatures of asymmetric carrier cooling in semiconductors.
Science Advances 2026 (accepted).
83. M. Bernardi
Quantum period-finding using one-qubit reduced density matrices.
Physical Review Research 2026 8, 023137.
82. S. Peng, D. Pinkston, J. Yao, S. Kliavinek, I. Maliyov, M. Bernardi
Efficient GPU parallelization of electronic transport and nonequilibrium dynamics from electron-phonon interactions in the Perturbo code.
Npj Computational Materials 2026 12, 257.
81. D. Desai, L. Tan, J.-J. Zhou, S. Peng, J. Park, M. Bernardi
Magnetotransport in topological materials and nonlinear Hall effect via first-principles electronic interactions and band topology.
Physical Review Materials 2026 10, L031201.
80. F. Liu, Z. Yang, Y. Luo, S. Guo, C. Zhang, S. Choo, X. Wang, A. Mkhoyan, M. Bernardi, B. Jalan
Understanding polaronic transport in complex oxides by combining precise synthesis and first-principles many-body theory.
Reports of Progress in Physics 2026 89, 028003.
2025
79. Y. Luo, J. Park, M. Bernardi
First-principles diagrammatic Monte Carlo for electron-phonon interactions and polaron.
Nature Physics 2025 21, 1275
Read the related news articles from Caltech news and Physics World. BibTex
78. Y. Luo, D. Mangtani, S. Peng, J. Yao, S. Kliavinek, M. Bernardi
Tensor learning and compression of N-phonon interactions.
Physical Review Letters 2025 135, 126101
See Caltech News: New AI Technique Unravels Quantum Atomic Vibrations in Materials
77. K. Le, A. Esquembre-Kucukalic, H.-Y. Chen, I. Maliyov,
J.-J. Zhou, D. Sangalli, A. Molina-Sanchez, M. Bernardi
Magnon-phonon interactions from first principles.
Physical Review B 2025 112, L180403.
76. 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.
npj Computational Materials 2025 11, 256. BibTex
75. 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.
Physical Review Research 2025 7, L012073. BibTex.
74. B. K. Chang, M. Bernardi
Bandlike charge transport and electron-phonon coupling in organic molecular crystals.
J. Phys. Condens. Matter 2025 37, 095704. BibTex.
73. A. Esquembre-Kucukalic, K. Le, A. Garcia-Cristobal, M. Bernardi, D. Sangalli, A. Molina-Sanchez
Magnons in chromium trihalides from ab initio Bethe-Salpeter equation.
Physical Review B 2025 112, 184412
72. J. Sturm, I. Maliyov, D. Christiansen, M. Selig, M. Bernardi, A. Knorr
Ab initio Maxwell-Bloch approach for X-ray excitations in two-dimensional materials.
Physical Review B 2025 112, 085307
2024
71. 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. BibTeX
70. 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. BibTeX
69. 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. BibTeX
68. 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. BibTeX
67. 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. BibTeX
66. 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
Nanometer-scale acoustic wave packets generated by stochastic core-level photoionization events.
Physical Review X 2024, 14, 041010. BibTeX
65. 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. BibTeX
2023
64. M. Bernardi
Efficient mean-field simulation of quantum circuits inspired by density functional theory.
Journal of Chemical Theory and Computation 2023, 19, 8066. BibTeX
63. 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). BibTex
62. M. Bernardi
Computing electron dynamics in momentum space.
Nature Computational Science 2023 3, 480. BibTeX
61. 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. BibTeX
2022
60. 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. BibTeX
59. 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). BibTeX
58. 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. BibTeX
57. 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. BibTeX
56. 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. BibTeX
55. 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. BibTeX
54. 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. BibTeX
2021
53. 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. BibTeX
52. 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. BibTeX
51. 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. BibTeX
50. 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. BibTeX
49. 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. BibTeX
48. 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. BibTeX
47. 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). BibTeX
46. 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. BibTeX
Read the Caltech news press article on this work.
2020
45. 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. BibTeX
44. 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. BibTeX
43. H.-Y. Chen, D. Sangalli, M. Bernardi
Exciton-phonon interaction and relaxation times from first principles.
Physical Review Letters 2020 125, 107401. BibTeX
42. M. Bernardi
Physical origin of the one-quarter exact exchange in density functional theory.
J. Phys. Condens. Matter 2020 32, 385501. BibTeX
41. 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. BibTeX
40. I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
Ab initio electron-defect interactions using Wannier functions.
npj Computational Materials 2020 6, 17. BibTeX
39. J. Park, J.-J. Zhou, M. Bernardi
Spin-phonon relaxation times in centrosymmetric materials from first principles.
Physical Review B 2020 101, 045202. BibTeX
2019
38. 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.
37. 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.
36. 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.
35. 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).
34. 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
33. 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.
32. L. Agapito, M. Bernardi
Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions.
Physical Review B 2018 97, 235146.
31. 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.
30. 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.
29. 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.
28. 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
27. 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.
26. 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.
25. I. Lu, M. Bernardi
Using Defects to Store Energy in Materials - a Computational Study.
Scientific Reports 2017 7, 3403.
2016
24. J.-J. Zhou, M. Bernardi
Ab initio Electron Mobility and Polar Phonon Scattering in GaAs.
Physical Review B (Rapid Communication) 2016 94, 201201.
23. M. Bernardi
First-Principles Dynamics of Electrons and Phonons.
European Journal of Physics B 2016 89, 239.
Link to full text
Before Caltech
22. M. Bernardi and J. C. Grossman
Computer Calculations across Time and Length Scales in Photovoltaics.
Energy and Environmental Science 2016 9, 2197.
21. 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).
20. 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.
7. 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.
5. 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.
1.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.