Bernardi, Marco

Combined from CaltechAUTHORS

• Chang, Benjamin K. and Timrov, Iurii, el al. (2025) First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄; Physical Review Research; Vol. 7; No. 1; L012073; 10.1103/physrevresearch.7.l012073
• Abramovitch, David J. and Mravlje, Jernej, el al. (2024) Respective Roles of Electron-Phonon and Electron-Electron Interactions in the Transport and Quasiparticle Properties of SrVO₃; Physical Review Letters; Vol. 133; No. 18; 186501; 10.1103/physrevlett.133.186501
• Liu, Fengdeng and Yang, Zhifei, el al. (2024) Deep-ultraviolet transparent conducting SrSnO₃ via heterostructure design; Science Advances; Vol. 10; No. 44; adq789; PMCID PMC11529712; 10.1126/sciadv.adq7892
• Huang, Yijing and Sun, Peihao, el al. (2024) Nanometer-Scale Acoustic Wave Packets Generated by Stochastic Core-Level Photoionization Events; Physical Review X; Vol. 14; No. 4; 041010; 10.1103/physrevx.14.041010
• Maliyov, Ivan and Yin, Jia, el al. (2024) Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation; npj Computational Materials; Vol. 10; 123; 10.1038/s41524-024-01308-4
• Gao, Shiyuan and Zhou, Jin-Jian, el al. (2024) First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene; Physical Review Materials; Vol. 8; No. 5; L051001; 10.1103/physrevmaterials.8.l051001
• Luo, Yao and Desai, Dhruv, el al. (2024) Data-Driven Compression of Electron-Phonon Interactions; Physical Review X; Vol. 14; No. 2; 021023; 10.1103/physrevx.14.021023
• Zhong, Ding and Gao, Shiyuan, el al. (2024) Carbon-Related Quantum Emitter in Hexagonal Boron Nitride with Homogeneous Energy and 3-Fold Polarization; Nano Letters; Vol. 24; No. 4; 1106-1113; PMCID PMC10835729; 10.1021/acs.nanolett.3c03628
• Bernardi, Marco (2023) Efficient Mean-Field Simulation of Quantum Circuits Inspired by Density Functional Theory; Journal of Chemical Theory and Computation; Vol. 19; No. 22; 8066-8075; 10.1021/acs.jctc.3c00607
• Abramovitch, David J. and Zhou, Jin-Jian, el al. (2023) Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr₂RuO₄; Physical Review Materials; Vol. 7; No. 9; 093801; 10.1103/physrevmaterials.7.093801
• Bernardi, Marco (2023) Computing electron dynamics in momentum space; Nature Computational Science; Vol. 3; No. 6; 480-481; 10.1038/s43588-023-00473-8
• Desai, Dhruv C. and Park, Jinsoo, el al. (2023) Dominant Two-Dimensional Electron-Phonon Interactions in the Bulk Dirac Semimetal Na₃Bi; Nano Letters; Vol. 23; No. 9; 3947-3953; 10.1021/acs.nanolett.3c00713
• Desai, Dhruv C. and Park, Jinsoo, el al. (2023) Dominant Two-Dimensional Electron–Phonon Interactions in the Bulk Dirac Semimetal Na₃Bi; Nano Letters; Vol. 23; No. 9; 3947-3953; 10.1021/acs.nanolett.3c00713
• Desai, Dhruv C. and Park, Jinsoo, el al. (2023) Dominant Two-Dimensional Electron–Phonon Interactions in the Bulk Dirac Semimetal Na₃Bi; Nano Letters; Vol. 23; No. 9; 3947-3953; 10.1021/acs.nanolett.3c00713
• Desai, Dhruv C. and Park, Jinsoo, el al. (2023) Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na₃Bi
• Chen, Hsiao-Yi and Sangalli, Davide, el al. (2022) First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe₂; Physical Review Research; Vol. 4; No. 4; Art. No. 043203; 10.1103/physrevresearch.4.043203
• Park, Jinsoo and Zhou, Jin-Jian, el al. (2022) Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter; Physical Review Letters; Vol. 129; No. 19; Art. No. 197201; 10.1103/physrevlett.129.197201
• Park, Jinsoo and Luo, Yao, el al. (2022) Many-body theory of phonon-induced spin relaxation and decoherence; Physical Review B; Vol. 106; No. 17; Art. No. 174404; 10.1103/physrevb.106.174404
• Bernardi, Marco (2022) Efficient Mean-Field Simulation of Quantum Circuits Inspired by the Many-Electron Problem; 10.48550/arXiv.2210.16465
• Chen, Hsiao-Yi and Mitridate, Andrea, el al. (2022) Dark matter direct detection in materials with spin-orbit coupling; Physical Review D; Vol. 106; No. 1; Art. No. 015024; 10.1103/PhysRevD.106.015024
• Luo, Yao and Chang, Benjamin K., el al. (2022) Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons; Physical Review B; Vol. 105; No. 15; Art. No. 155132; 10.1103/PhysRevB.105.155132
• Chang, Benjamin K. and Zhou, Jin-Jian, el al. (2022) Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach; npj Computational Materials; Vol. 8; Art. No. 63; 10.1038/s41524-022-00742-6
• Park, Jinsoo and Zhou, Jin-Jian, el al. (2022) Predicting electron spin decoherence with a many-body first-principles approach; 10.48550/arXiv.2203.06401
• Lu, I-Te and Zhou, Jin-Jian, el al. (2022) First-principles ionized-impurity scattering and charge transport in doped materials; Physical Review Materials; Vol. 6; No. 1; Art. No. L010801; 10.1103/physrevmaterials.6.l010801
• Truttmann, Tristan K. and Zhou, Jin-Jian, el al. (2021) Combined experimental-theoretical study of electron mobility-limiting mechanisms in SrSnO₃; Communications Physics; Vol. 4; Art. No. 241; 10.1038/s42005-021-00742-w
• Zhou, Jin-Jian and Park, Jinsoo, el al. (2021) Ab Initio Electron-Phonon Interactions in Correlated Electron Systems; Physical Review Letters; Vol. 127; No. 12; Art. No. 126404; 10.1103/PhysRevLett.127.126404
• Maliyov, Ivan and Park, Jinsoo, el al. (2021) Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves; Physical Review B; Vol. 104; No. 10; Art. No. L100303; 10.1103/PhysRevB.104.L100303
• Zhou, Jin-Jian and Park, Jinsoo, el al. (2021) Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics; Computer Physics Communications; Vol. 264; Art. No. 107970; 10.1016/j.cpc.2021.107970
• Gao, Shiyuan and Chen, Hsiao-Yi, el al. (2021) Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis; npj Computational Materials; Vol. 7; Art. No. 85; 10.1038/s41524-021-00544-2
• Lee, Nien-En and Chen, Hsiao-Yi, el al. (2021) Facile ab initio approach for self-localized polarons from canonical transformations; Physical Review Materials; Vol. 5; No. 6; Art. No. 063805; 10.1103/PhysRevMaterials.5.063805
• Desai, Dhruv C. and Zviazhynski, Bahdan, el al. (2021) Magnetotransport in semiconductors and two-dimensional materials from first principles; Physical Review B; Vol. 103; No. 16; Art. No. L161103; 10.1103/PhysRevB.103.L161103
• Tong, Xiao and Bernardi, Marco (2021) Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials; Physical Review Research; Vol. 3; No. 2; Art. No. 023072; 10.1103/PhysRevResearch.3.023072
• Jhalani, Vatsal A. and Zhou, Jin-Jian, el al. (2020) Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN; Physical Review Letters; Vol. 125; No. 13; Art. No. 136602; 10.1103/PhysRevLett.125.136602
• Park, Jinsoo and Zhou, Jin-Jian, el al. (2020) Long-range quadrupole electron-phonon interaction from first principles; Physical Review B; Vol. 102; No. 12; Art. No. 125203; 10.1103/PhysRevB.102.125203
• Bernardi, Marco (2020) Physical Origin of the One-Quarter Exact Exchange in Density Functional Theory; Journal of Physics: Condensed Matter; Vol. 32; No. 38; Art. No. 385501; 10.1088/1361-648x/ab9409
• Chen, Hsiao-Yi and Sangalli, Davide, el al. (2020) Exciton-Phonon Interaction and Relaxation Times from First Principles; Physical Review Letters; Vol. 125; No. 10; Art. No. 107401; 10.1103/PhysRevLett.125.107401
• Lee, Nien-En and Zhou, Jin-Jian, el al. (2020) Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory; Nature Communications; Vol. 11; Art. No. 1607; PMCID PMC7105459; 10.1038/s41467-020-15339-0
• Lu, I-Te and Park, Jinsoo, el al. (2020) Ab initio electron-defect interactions using Wannier functions; npj Computational Materials; Vol. 6; Art. No. 17; 10.1038/s41524-020-0284-y
• Jhalani, Vatsal A. and Chen, Hsiao-Yi, el al. (2020) Precise radiative lifetimes in bulk crystals from first principles: the case of wurtzite gallium nitride; Journal of Physics: Condensed Matter; Vol. 32; No. 8; Art. No. 084001; 10.1088/1361-648x/ab5563
• Park, Jinsoo and Zhou, Jin-Jian, el al. (2020) Spin-phonon relaxation times in centrosymmetric materials from first principles; Physical Review B; Vol. 101; No. 4; Art. No. 045202; 10.1103/physrevb.101.045202
• Zhou, Jin-Jian and Bernardi, Marco (2019) Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO₃; Physical Review Research; Vol. 1; No. 3; Art. No. 033138; 10.1103/PhysRevResearch.1.033138
• Bernardi, Marco (2019) Novel materials, computational spectroscopy, and multiscale simulation in nanoscale photovoltaics
• Jhalani, Vatsal A. and Chen, Hsiao-Yi, el al. (2019) First-Principles Exciton Radiative Lifetimes in Wurtzite GaN; 10.48550/arXiv.1908.09962
• Chen, Hsiao-Yi and Jhalani, Vatsal A., el al. (2019) Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules; Physical Review B; Vol. 100; No. 7; Art. No. 075135; 10.1103/PhysRevB.100.075135
• Martinolich, Andrew J. and Lee, Cheng-Wei, el al. (2019) Solid-State Divalent Ion Conduction in ZnPS_3; Chemistry of Materials; Vol. 31; No. 10; 3652-3661; 10.1021/acs.chemmater.9b00207
• Zhou, Jin-Jian and Bernardi, Marco (2019) Unveiling the Origin of Charge Transport in SrTiO_3 Beyond the Quasiparticle Regime; 10.48550/arXiv.1905.03414
• Bernardi, Marco (2019) Ab initio charge carrier dynamics and its application to materials for energy
• Bernardi, Marco (2019) Advances in ab initio calculations of light-matter interaction in two-dimensional transition metal dichalcogenides
• Lee, Nien-En and Zhou, Jin-Jian, el al. (2019) Next-to-Leading Order Ab Initio Electron-Phonon Scattering; 10.48550/arXiv.1903.08261
• Lu, I-Te and Zhou, Jin-Jian, el al. (2019) Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility; Physical Review Materials; Vol. 3; No. 3; Art. No. 033804; 10.1103/physrevmaterials.3.033804
• Zhou, Jin-Jian and Hellman, Olle, el al. (2018) Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO_3 Perovskite from First Principles; Physical Review Letters; Vol. 121; No. 22; Art. No. 226603; 10.1103/physrevlett.121.226603
• Bernardi, Marco and Grossman, Jeffrey C. (2018) Photovoltaics: Advances in First Principles Modeling – Overview; ISBN 978-3-319-50257-1; Handbook of Materials Modeling - Applications: Current and Emerging Materials; 1-8; 10.1007/978-3-319-50257-1_143-1
• Zhou, Jin-Jian and Hellman, Olle, el al. (2018) Temperature Dependent Electron-Phonon Scattering and Electron Mobility in SrTiO_3 Perovskite from First Principles; 10.48550/arXiv.1806.05775
• Agapito, Luis A. and Bernardi, Marco (2018) Ab initio electron-phonon interactions using atomic orbital wave functions; Physical Review B; Vol. 97; No. 23; Art. No. 235146; 10.1103/PhysRevB.97.235146
• Chen, Hsiao-Yi and Palummo, Maurizia, el al. (2018) Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides; Nano Letters; Vol. 18; No. 6; 3839-3843; 10.1021/acs.nanolett.8b01114
• Frohna, Kyle and Deshpande, Tejas, el al. (2018) Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals; Nature Communications; Vol. 9; Art. No. 1829; PMCID PMC5940805; 10.1038/s41467-018-04212-w
• Lee, Nien-En and Zhou, Jin-Jian, el al. (2018) Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal; Physical Review B; Vol. 97; No. 11; Art. No. 115203; 10.1103/PhysRevB.97.115203
• Jhalani, Vatsal A. and Zhou, Jin-Jian, el al. (2017) Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop; Nano Letters; Vol. 17; No. 8; 5012-5019; 10.1021/acs.nanolett.7b02212
• Lu, I-Te and Bernardi, Marco (2017) Using defects to store energy in materials – a computational study; Scientific Reports; Vol. 7; Art. No. 3403; PMCID PMC5469865; 10.1038/s41598-017-01434-8
• Najafi, Ebrahim and Ivanov, Vsevolod, el al. (2017) Super-diffusion of excited carriers in semiconductors; Nature Communications; Vol. 8; Art. No. 15177; PMCID PMC5437287; 10.1038/ncomms15177
• Bernardi, Marco and Ataca, Can, el al. (2017) Optical and Electronic Properties of Two-Dimensional Layered Materials; Nanophotonics; Vol. 6; No. 2; 479-493; 10.1515/nanoph-2015-0030
• Agapito, Luis and Zhou, Jin-Jian, el al. (2017) PERTURBO: A software platform for accelerated discovery of microscopic processes in materials
• Zhou, Jin-Jian and Bernardi, Marco (2016) Ab initio electron mobility and polar phonon scattering in GaAs; Physical Review B; Vol. 94; No. 20; Art. No. 201201(R); 10.1103/PhysRevB.94.201201
• Bernardi, Marco (2016) First-principles dynamics of electrons and phonons; European Physical Journal B; Vol. 89; Art. No. 239; 10.1140/epjb/e2016-70399-4
• Mustafa, Jamal I. and Bernardi, Marco, el al. (2016) Ab initio electronic relaxation times and transport in noble metals; Physical Review B; Vol. 94; No. 15; Art. No. 155105; 10.1103/PhysRevB.94.155105
• Bernardi, Marco and Grossman, Jeffrey C. (2016) Computer calculations across time and length scales in photovoltaic solar cells; Energy and Environmental Science; Vol. 9; No. 7; 2197-2218; 10.1039/C6EE01010E
• Bernardi, Marco and Mustafa, Jamal I., el al. (2015) Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals; Nature Communications; Vol. 6; No. 6; Art. No. 7044; PMCID PMC4458868; 10.1038/ncomms8044
• Palummo, Maurizia and Bernardi, Marco, el al. (2015) Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides; Nano Letters; Vol. 15; No. 5; 2794-2800; 10.1021/nl503799t
• Bernardi, Marco and Vigil-Fowler, Derek, el al. (2015) Ab initio study of hot electrons in GaAs; Proceedings of the National Academy of Sciences of the United States of America; Vol. 112; No. 17; 5291-5296; PMCID PMC4418885; 10.1073/pnas.1419446112
• Gong, Maogang and Shastry, Tejas A., el al. (2014) Polychiral Semiconducting Carbon Nanotube–Fullerene Solar Cells; Nano Letters; Vol. 14; No. 9; 5308-5314; 10.1021/nl5027452
• Risplendi, Francesca and Bernardi, Marco, el al. (2014) Structure-property relations in amorphous carbon for photovoltaics; Applied Physics Letters; Vol. 105; No. 4; Art. No. 043903; 10.1063/1.4891498
• Bernardi, Marco and Vigil-Fowler, Derek, el al. (2014) Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon; Physical Review Letters; Vol. 112; No. 25; Art. No. 257402; 10.1103/PhysRevLett.112.257402
• El-Ballouli, Ala'a O. and Alarousu, Erkki, el al. (2014) Quantum Confinement-Tunable Ultrafast Charge Transfer at the PbS Quantum Dot and Phenyl-C_(61)-butyric Acid Methyl Ester Interface; Journal of the American Chemical Society; Vol. 136; No. 19; 6952-6959; 10.1021/ja413254g
• Bernardi, Marco and Grossman, Jeffrey C. (2013) Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis; Journal of Physical Chemistry C; Vol. 117; No. 51; 26896-26904; 10.1021/jp4090348
• Bernardi, Marco and Palummo, Maurizia, el al. (2013) Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials; Nano Letters; Vol. 13; No. 8; 3664-3670; 10.1021/nl401544y
• Kumar, Priyank V. and Bernardi, Marco, el al. (2013) The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide; ACS Nano; Vol. 7; No. 2; 1638-1645; 10.1021/nn305507p
• Bernardi, Marco and Palummo, Maurizia, el al. (2012) Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells; ACS Nano; Vol. 6; No. 11; 10082-10089; 10.1021/nn303815z
• Bernardi, Marco and Lohrman, Jessica, el al. (2012) Nanocarbon-Based Photovoltaics; ACS Nano; Vol. 6; No. 10; 8896-8903; 10.1021/nn302893p
• Bernardi, Marco and Palummo, Maurizia, el al. (2012) Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride; Physical Review Letters; Vol. 108; No. 22; Art. No. 226805; 10.1103/PhysRevLett.108.226805
• Bernardi, Marco and Ferralis, Nicola, el al. (2012) Solar energy generation in three dimensions; Energy and Environmental Science; Vol. 5; No. 5; 6880-6884; 10.1039/C2EE21170J
• Ren, Shenqiang and Bernardi, Marco, el al. (2011) Toward Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical, and Optical Properties; Nano Letters; Vol. 11; No. 12; 5316-5321; 10.1021/nl202796u
• Bernardi, Marco and Giulianini, Michele, el al. (2011) Evidence of Conjugation Enhancement in P3HT/SWNT Mixtures for Organic Photovoltaics; 10.1557/opl.2011.237
• Bernardi, Marco and Giulianini, Michele, el al. (2010) Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells; ACS Nano; Vol. 4; No. 11; 6599-6606; 10.1021/nn1018297
• Bernardi, Marco and Raja, Shilpa N., el al. (2010) Nanotwinned gold nanowires obtained by chemical synthesis; Nanotechnology; Vol. 21; No. 28; Art. No. 285607; 10.1088/0957-4484/21/28/285607
• Myers, Bryan and Bernardi, Marco, el al. (2010) Three-dimensional photovoltaics; Applied Physics Letters; Vol. 96; No. 7; Art. No. 071902; 10.1063/1.3308490
• Persichetti, L. and Sgarlata, A., el al. (2009) Step-step interaction on vicinal Si(001) surfaces studied by scanning tunneling microscopy; Physical Review B; Vol. 80; No. 7; Art. No. 075315; 10.1103/PhysRevB.80.075315
• Bernardi, M. and Sgarlata, A., el al. (2009) Self-assembly of Ge quantum dots on Silicon: An example of controlled nanomanufacturing; Superlattices and Microstructures; Vol. 46; No. 1-2; 318-323; 10.1016/j.spmi.2008.12.010
• Bernardi, Marco and Sgarlata, Anna, el al. (2008) A study of the pair distribution function of self-organized Ge quantum dots; Applied Physics Letters; Vol. 93; No. 3; Art. No. 031917; 10.1063/1.2965122
• Bernardi, Marco and Sgarlata, Anna, el al. (2008) Ordering of Ge quantum dots on silicon surfaces via bottom-up and top-down approaches; ISBN 978-1-4244-1503-8; 2008 International Conference on Nanoscience and Nanotechnology; 148-151; 10.1109/ICONN.2008.4639268