Publications

See also the Google Scholar profile.

Submissions and Preprints

1. 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
   Submitted. Preprint: arXiv 2502.05385

2. 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
   Submitted. Preprint: arXiv 2502.06598

3. 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

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




2025

5. 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 (accepted). Preprint: arXiv 2401.11322
   

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

   
   

   2024

7. 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.
   

8. 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.
   

9. 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
   
   

10. 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
    

11. 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.
    

12. 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.
    

13. 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

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

15. 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)
    

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

17. 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

18. 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.
    
    

19. 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)
    
    

20. 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.
    
    

21. 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.
    
    

22. 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.
    
    

23. 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.
    
    

24. 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

25. 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.

26. 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.

27. 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.

28. 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.

29. 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.

30. 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.

31. 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).

32. 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

33. 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

34. 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

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

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

37. 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.

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

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

    2019

40. 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.

41. 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.

42. 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.

43. 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)

44. 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

45. 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.

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

47. 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.

48. 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.

49. 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.

50. 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

51. 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.

52. 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.

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

    2016

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

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




Before Caltech

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

57. 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).

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

59. 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.

60. 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. 

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

62. 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".

63. 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.

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

65. 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

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

67. 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.

68. 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.

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

70. 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.
    

71. 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.

72. 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. 
    

73. 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).

74. 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.

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

76. 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.

77. 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.