Publications

For a complete list of publications, please see my Google Scholar site.

Preprints:

  1. J. D. Georgaras*, A. Ramdas*, C. H. Shan, E. Halsted, Berwyn, T. Li, F. H. da Jornada★, Accurate, transferable, and verifiable machine-learned interatomic potentials for layered materials. arXiv:2503.15432 (2025).
  2. Z. N. Mauri*, C. J. Ciccarino*, J. B. Haber, D. Y. Qiu, F. H. da Jornada★, Exciton-polaritons and exciton localization from a first-principles interacting Green’s function formalism. arXiv:2503.13613 (2025).
  3. Y.-h. Chan★, J. B. Haber, M. H. Naik, D. Y. Qiu★, F. H. da Jornada★, Exciton-defect interaction and optical properties from a first-principles T-matrix approach. arXiv:2505.15523 (2025).
  4. J. Dixon, Z. N. Mauri, C. J. Ciccarino, P. Bordoloi, F. Pan, F. H. da Jornada, J. Dionne, Spin dissymmetry in optical cavities. arXiv:2403.11358 (2024).
  5. V. Pareek, D. R. Bacon, X. Zhu, Y. Chan, F. Bussolotti, N. S. Chan, J. P. Urquizo, K. Watanabe, T. Taniguchi, M. KL Man, J. Madéo, D. Y. Qiu, K. E. J. Goh, F. H da Jornada, K. M. Dani, Driving non-trivial quantum phases in conventional semiconductors with intense excitonic fields. arXiv:2403.08725 (2024).

Publications:

  1. A. R. Altman, F. H. da Jornada★, Ab Initio Mechanisms and Design Principles for Photodesorption from TiO2. npj Computational Materials 11, 122 (2025).
  2. Y.-h. Chan★, J. B. Haber, M. H. Naik, S. G. Louie, J. B. Neaton, F. H. da Jornada★, Diana Y. Qiu★, Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study. Physical Review B 111, 184305 (2024).
  3. A. I. Khan, A. Ramdas, E. Lindgren, H.-M. Kim, B. Won, X. Wu, K. Saraswat, C.-T. Chen, Y. Suzuki, F. H. da Jornada, Il-K. Oh, E. Pop★, Surface Conduction and Reduced Electrical Resistivity in Ultrathin Noncrystalline NbP Semimetal. Science 387, 62, (2025).
  4. S. R. Chitturi★, A. Ramdas, Y. Wu, B. Rohr, S. Ermon, J. Dionne, F. H. da Jornada, M. Dunne, C. Tassone, W. Neiswanger, D. Ratner, Targeted materials discovery using Bayesian algorithm execution. npj Computational Materials 10, 156 (2024).
  5. Y.-H. Chan★, M. H. Naik, J. B. Haber, J. B. Neaton, S. G. Louie, D. Y. Qiu★, F. H. da Jornada★, Exciton–Phonon Coupling Induces a New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS2–MoS2 Heterostructure: A First-Principles Study. Nano Letters 24, 7972 (2024).
  6. A. Raja★, M. Dandu, S. Kundu, A. Sood, F. H. da Jornada, E. Barre, Engineering interlayer hybridization in van der Waals bilayers and beyond. Nature Review Materials 9, 499 (2024).
  7. A. Ramdas★, G. Zhou, Y. Li, P.-L. Lu, E. R. Antoniuk, E. J. Reed, C. L. Hinkle, F. H. da Jornada★, Multi-objective Optimization for Rapid Identification of Novel Compound Metals for Interconnect Applications. Small 2308784, (2024).
  8. A. R. Altman, S. Kundu, F. H. da Jornada★, Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations. Physical Review Letters 132, 086401 (2024).
  9. A. C. Johnson, J. D. Georgaras, X. Shen, H. Yao, A. P. Saunders, H. J. Zeng, H. Kim, A. Sood, T. F. Heinz, A. M. Lindenberg, D. Luo★, F. H. da Jornada, F. Liu★, Hidden phonon highways promote photoinduced interlayer energy transfer in twisted transition metal dichalcogenide heterostructures. Science Advances 10, eadj8819 (2024).
  10. H. Li, Z. Xiang, M. H. Naik, W. Kim, Z. Li, R. Sailus, R. Banerjee, T. Taniguchi, K. Watanabe, S. Tongay, A. Zettl, F. H. da Jornada, S. G. Louie, M. F. Crommie, F. Wang★, Imaging moiré excited states with photocurrent tunnelling microscopy. Nature Materials 23, 633 (2024).
  11. A. Champagne, J. B. Haber, S. Pokawanvit, D. Y. Qiu, S. Biswas, H. A. Atwater, F. H. da Jornada, J. B. Neaton★, Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe2 from First Principles. Nano Letters 23, 4274 (2023).
  12. A. M. Alvertis, A. Champagne, M. Del Ben, F. H. da Jornada, D. Y. Qiu, M. R. Filip, J. B. Neaton★, Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids. Physical Review B 108, 235117 (2023).
  13. J. Yin, Y. Chan, F. H. da Jornada, D. Y. Qiu, C. Yang★, and S. G. Louie★, Analyzing and Predicting Non-Equilibrium Many-Body Dynamics via Dynamic Mode Decomposition. Journal of Computational Physics 477, 111909 (2023).
  14. J. L. Hart, L. Bhatt, Y. Zhu, M. Han, E. Bianco, S. Li, D. J. Hynek, J. A. Schneeloch, Y. Tao, D. Louca, P. Guo, Y. Zhu, F. H. da Jornada, E. J. Reed, L. F. Kourkoutis, J. J. Cha★, Emergent layer stacking arrangements in c-axis confined MoTe2, Nature Communications 14, 4803 (2023).
  15. S. Biswas, A. Champagne, J. B. Haber, S. Pokawanvit, J. Wong, H. Akbari, S. Krylyuk, K. Watanabe, T. Taniguchi, A. V. Davydov, Z. Y. Al Balushi, D. Y. Qiu, F. H. da Jornada, J. B. Neaton, H. A. Atwater★, Rydberg Excitons and Trions in Monolayer MoTe2, ACS Nano 17, 7685 (2023).
  16. S. Sankar, P. Hays, M. Dandu, M. H. Naik, E. Barre, T. Taniguchi, K. Watanabe, S. G. Louie, F. H. da Jornada, S. Tongay, J. Hachtel, P. Ercius, A. Raja, S. Susarla★, Spatially Resolved Moiré Excitons Fine Structure Using Cryogenic Low-loss EELS, Microscopy and Microanalysis 29, 1716 (2023).
  17. Y. Zhu, E. R. Antoniuk, D. Wright, F. Kargar, N. Sesing, A. D. Sendek, T. T. Salguero, L. Bartels, A. A. Balandin, E. J. Reed, F. H. da Jornada★, Machine-Learning-Driven Expansion of the 1D van der Waals Materials Space, Journal of Phy. Chemistry C 127, 21675 (2023).
  18. Y. Chan★, D. Y. Qiu★, F. H. da Jornada★, S. G. Louie★, Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS2 from time-dependent GW approach, PNAS 120, e2301957120 (2023).
  19. S. Biswas, J. Wong, S. Pokawanvit, W. D. Yang, H. Zhang, H. Akbari, K. Watanabe, T. Taniguchi, A. V. Davydov, F. H. da Jornada, H. A. Atwater★, Edge-Confined Excitons in Monolayer Black Phosphorus, ACS Nano 17, 3692 (2023).
  20. Y. Chan★, J. B. Haber, M. H. Naik, J. B. Neaton★, D. Y. Qiu, F. H. da Jornada★, S. G. Louie★, Exciton Lifetime and Optical Line Width Profile via Exciton-Phonon Interactions: Theory and First-Principles Calculations for Monolayer MoS2, Nano Letters 23, 3971 (2023).
  21. J. B. Haber, D. Y. Qiu, F. H. da Jornada, J. B. Neaton★, Maximally localized exciton Wannier functions for solids, Physical Review B 108, 125118 (2023).
  22. J. Yin★, Y. Chan, F. H. da Jornada, D. Y. Qiu, S. G. Louie★, C. Yang★, Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function. Journal of Computational Science 64, 101843 (2022).
  23. W. Gao, F. H. da Jornada, M. Del Ben, J. Deslippe, S. G. Louie, J. R. Chelikowsky, Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations. Physical Review Materials 6, 36201 (2022).
  24. M. H. Naik, E. C. Regan, Z. Zhang, Y. Chan, Z. Li, D. Wang, Y. Yoon, C. S. Ong, W. Zhao, S. Zhao, M. I. B. Utama, B. Gao, X. Wei, M. Sayyad, K. Yumigeta, K. Watanabe, T. Taniguchi, S. Tongay, F. H. da Jornada, F. Wang, S. G. Louie★, Intralayer charge-transfer moiré excitons in van der Waals superlattices. Nature 609, 57 (2022).
  25. A. Sood★, J. B. Haber★, J. Carlström, E. A. Peterson, E. Barre, J. D. Georgaras, A. H. M. Reid, X. Shen, M. E. Zajac, E. C. Regan, J. Yang, T. Taniguchi, K. Watanabe, F. Wang, X. Wang, J. B. Neaton, T. F. Heinz, A. M. Lindenberg★, F. H. da Jornada★, A. Raja★, Bidirectional phonon emission in two-dimensional heterostructures triggered by ultrafast charge transfer. Nat. Nanotechnol. 18, 29 (2022).
  26. F. Kargar, Z. Barani, N. R. Sesing, T. T. Mai, T. Debnath, H. Zhang, Y. Liu, Y. Zhu, S. Ghosh, A. J. Biacchi, F. H. da Jornada, L. Bartels, T. Adel, A. R. Hight Walker, A. V. Davydov, T. T. Salguero, R. K. Lake, A. A. Balandin, Elemental excitations in MoI3 one-dimensional van der Waals nanowires. Appl. Phys. Lett. 121, 221901 (2022).
  27. S. Susarla, M. H. Naik, D. D. Blach, J. Zipfel, T. Taniguchi, K. Watanabe, L. Huang, R. Ramesh, F. H. da Jornada, S. G. Louie, P. Ercius★, A. Raja★, Hyperspectral imaging of exciton confinement within a moiré unit cell with a subnanometer electron probe. Science 378, 1235 (2022).
  28. M. H. Naik, E. C. Regan, Z. Zhang, Y.-h. Chan, Z. Li, D. Wang, Y. Yoon, C. S. Ong, W. Zhao, S. Zhao, M. I. Bakti Utama, B. Gao, X. Wei, M. Sayyad, K. Yumigeta, K. Watanabe, T. Taniguchi, S. Tongay, F. H. da Jornada, F. Wang, S. G. Louie★, Intralayer charge-transfer moiré excitons in van der Waals superlattices. Nature 609, 52 (2022).
  29. E. Barré, O. Karni, E. Liu, A. L. O’Beirne, X. Chen, H. B. Ribeiro, L. Yu, B. Kim, K. Watanabe, T. Taniguchi, K. Barmak, C. H. Lui, S. Refaely-Abramson, F. H. da Jornada, T. F. Heinz★, Optical absorption of interlayer excitons in transition-metal dichalcogenide heterostructures, Science 376, 406 (2022).
  30. O. Karni*, E. Barré★, V. Pareek★, J. D. Georgaras★, M. K. L. Man*, C. Sahoo★, D. R. Bacon, X. Zhu, H. B. Ribeiro, A. L. O’Beirne, J. Hu, A. Al-Mahboob, M. M. M. Abdelrasoul, N. S. Chan, A. Karmakar, A. J. Winchester, B. Kim, K. Watanabe, T. Taniguchi, K. Barmak, J. Madéo, F. H. da Jornada, T. F. Heinz, K. M. Dani, Structure of the moiré exciton captured by imaging its electron and hole, Nature 603, 247 (2022).
  31. A. Altman, S. Refaely-Abramson, F. H. da Jornada★, Identifying Hidden Intracell Symmetries in Molecular Crystals and their Impact for Multiexciton Generation, J. Phys. Chem. Lett. 13, 747 (2022).
  32. Y.-H. Chan, D. Y. Qiu, F. H. da Jornada, S. G. Louie, Giant exciton-enhanced shift currents and direct current conduction with subbandgap photo excitations produced by many-electron interactions, PNAS 118 (25) e1906938118 (2021).
  33. S. G. Louie, Y.-H. Chan, F. H. da Jornada, Z. Li, D. Y. Qiu, Discovering and understanding materials through computation, Nature Materials 20, 728-735 (2021).
  34. J. Lloyd-Hughes, P. Oppeneer, T. Pereira dos Santos, A. Schleife, S. Meng, M. A. Sentef, M. Ruggenthaler, A. Rubio, I. Radu, M. Murnane, X. Shi, H. Kapteyn, B. Stadtmüller, K. M. Dani, F. H. da Jornada, E. Prinz, M. Aeschlimann, R. Milot, M. Burdanova, J. Boland, T. L. Cocker, and F. A. Hegmann, The 2021 Ultrafast Spectroscopic Probes of Condensed Matter Roadmap, J. Phys.: Condens. Matter (2021).
  35. M. K. L. Man, J. Madéo, C. Sahoo, K. Xie, M. Campbell, V. Pareek, A. Karmakar, E. L. Wong, A. Al-Mahboob, N. S. Chan, D. R. Bacon, X. Zhu, M. M. M. Abdelrasoul, X. Li, T. F. Heinz, F. H. da Jornada, T. Cao, and K. M. Dani, Experimental Measurement of the Intrinsic Excitonic Wave Function, Sci. Adv. 7, eabg0192 (2021).
  36. D. Y. Qiu, F. H. da Jornada, S. G. Louie, Solving the Bethe-Salpeter equation on a subspace: Approximations and consequences for low-dimensional materials, Phys. Rev. B 103, 045117 (2021).
  37. M. Del Ben, C. Yang, Z. Li, F. H. da Jornada, S. G. Louie, J. R. Deslippe, Accelerating large-scale excited-state GW calculations on leadership HPC systems, SC20 36 (2020).
  38. F. H. da Jornada, L. Xian, A. Rubio, and S. G. Louie, Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals. Nature Communications 11, 1013 (2020).
  39. T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K. Orhan, D. D. O’Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Rignanese, J. Deslippe, S. G. Louie, J. B. Neaton, Reproducibility in G0W0 calculations for solids. Computer Physics Communications 55, 107242 (2020).
  40. Z.-F. Liu, F. H. da Jornada, S. G. Louie, J. B. Neaton, Speeding up GW-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach. Journal of Chemical Theory and Computation 15, 7 (2019).
  41. Z. Li, G. Antonius, M. Wu, F. H. da Jornada, S. G Louie, Electron-phonon coupling from ab initio linear-response theory within the GW method: correlation-enhanced interactions and superconductivity in Ba0.6K0.4BiO3. Physical Review Letters 112, 186402 (2019).
  42. M. Del Ben, F. H. da Jornada, G. Antonius, T. Rangel, S. G. Louie, J. Deslippe, A. Canning, Static Subspace Approximation for the Evaluation of G0W0 Quasiparticle Energies within a Sum-over-Bands Approach. Physical Review B 99, 125128 (2019).
  43. I. Utama, H. Kleemann, W. Zhao, C. S. Ong, F. H. da Jornada, D. Y. Qiu, H. Cai, H. Li, R. Kou, S. Zhao, S. Wang, K. Watanabe, T. Taniguchi, S. Tongay, A. Zettl, S. G. Louie, F. Wang, Dielectric-Defined Lateral Heterojunction in a Monolayer Semiconductor. Nature Electronics 2, 60 (2019).
  44. M. Del Ben, F. H. da Jornada, A. Canning, N. Wichmann, K. Raman, R. Sasank, C. Yang, S. G. Louie, J. Deslippe, Large-scale GW calculations on pre-exascale HPC systems. Computer Physics Communications, 235, 187 (2018).
  45. M. Shao, F. H. da Jornada, L. Lin, C. Yang, J. Deslippe, S. G. Louie, A structure preserving Lanczos algorithm for computing the optical absorption spectrum. SIAM Journal on Matrix Analysis and Applications, 39, 683 (2018).
  46. W. Hu, M. Shao, A. Cepellotti, F. H. da Jornada, L. Lin, K. Thicke, C. Yang, S. G. Louie, Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting. International Conference on Computational Science, 604 (2018).
  47. T. Rangel, A. Rinn, S. Sharifzadeh, F. H. da Jornada, A. Pick, S. G. Louie, G. Witte, L. Kronik, J. B. Neaton, S. Chatterjee, Low-lying excited-states in crystalline perylene: experiment and theory. Proceedings of the National Academy of Sciences 115, 284 (2017).
  48. S. Refaely-Abramson★, F. H. da Jornada★, S. G. Louie, J. B. Neaton, S. G. Louie, Origins of singlet fission in solid pentacene from an ab initio Green’s-function approach. Physical Review Letters 119, 267401 (2017).
  49. H. Sener Sen, L. Xian, F. H. da Jornada, S. G. Louie, A. Rubio, Ab Initio Modelling of Plasmons in Metal‐Semiconductor Bilayer Transition‐metal Dichalcogenide Heterostructures. Israel Journal of Chemistry 57, 540 (2017).
  50. D. Y. Qiu, F. H. da Jornada, S. G. Louie, Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black Phosphorus. Nano Letters 17, 4706 (2017).
  51. F. H. da Jornada★, D. Y. Qiu★, S. G. Louie, Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality. Physical Review B 95, 035109 (2017).
  52. D. Y. Qiu, F. H. da Jornada, S. G. Louie, Screening and many-body effects in two-dimensional crystals: Monolayer MoS2. Physical Review B 93, 235435 (2016).
  53. L. Li, J. Kim, C. Jin, G. J. Ye, D. Y. Qiu, F. H. da Jornada, Z. Shi, L. Chen, Z. Zhang, F. Yang, K. Watanabe, T. Taniguchi, W. Ren, S. G. Louie, X. H. Chen, Y. Zhang, F. Wang, Direct observation of the layer-dependent electronic structure in phosphorene. Nature Nanotechnology 12, 21 (2016).
  54. L. Hung, F. H. da Jornada, J. Souto-Casares, J. R. Chelikowsky, S. G. Louie, S. Öğüt, Excitation spectra of aromatic molecules within a real-space GW-BSE formalism: Role of self-consistency and vertex corrections. Physical Review B 94, 085125 (2016).
  55. M. Shao, L. Lin, C. Yang, F. Liu, F. H. da Jornada, J. Deslippe, S. G. Louie, Low rank approximation in G0W0 calculations. Science China Mathematics 59, 1593 (2016).
  56. M. Shao, F. H. da Jornada, C. Yang, J. Deslippe, S. G. Louie, Structure preserving parallel algorithms for solving the Bethe–Salpeter eigenvalue problem. Linear Algebra and its Applications 488, 148 (2016).
  57. J. Deslippe, F. H. da Jornada, D. Vigil-Fowler, T. Barnes, N. Wichmann, K.  Raman, R. Sasanka, S. G. Louie, Optimizing Excited-State Electronic-Structure Codes for Intel Knights Landing: A Case Study on the BerkeleyGW Software. International Conference on High Performance Computing, 406 (2016).
  58. F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A. F. Kemper, S. Sharifzadeh, F. H. da Jornada, J. Deslippe, C. Yang, J. B. Neaton, S. G. Louie, Numerical integration for ab initio many-electron self energy calculations within the GW approximation. Journal of Computational Physics 286, 1 (2015).
  59. A. J. Bradley★, M. M. Ugeda★, F. H. da Jornada★, D. Y. Qiu, W. Ruan, Y. Zhang, S. Wickenburg, A. Riss, J. Lu, S.-W. Mo, Z. Hussain, Z.-X. Shen, S. G. Louie, M. F. Crommie, Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe2 Nanostructures. Nano Letters 15, 2594 (2015).
  60. M. M. Ugeda, A. J. Bradley, S.-F. Shi, F. H. da Jornada, Y. Zhang, D. Y. Qiu, W. Ruan, S.-K. Mo, Z. Hussain, Z.-X. Shen, F. Wang, S. G Louie, M. F. Crommie, Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor. Nature Materials 13, 1091 (2014).
  61. K. F. Mak★, F. H. da Jornada★, K. He, J. Deslippe, N. Petrone, J. Hone, J. Shan, S. G. Louie, T. F. Heinz. Tuning many-body interactions in graphene: The effects of doping on excitons and carrier lifetimes. Physical Review Letters 112, 207401 (2014).
  62. D. Y. Qiu, F. H. da Jornada, S. G. Louie, Optical Spectrum of MoS2: Many-Body Effects and Diversity of Exciton States. Physical Review Letters 111, 216805 (2013).
  63. F. H. da Jornada, V. Gava, A. L. Martinotto, L. A. Cassol, and C. A. Perottoni, Modeling of amorphous carbon structures with arbitrary structural constraints. Journal of Physics: Condensed Matter 22, 395402 (2010).

★ denotes equal contributions