Curriculum Vitae
Employment
- Postdoctoral researcher, Harvard University, Cambridge (MA, USA) — since July 2026
- Advisor: Prof. Dr. Boris Kozinsky (Gordon McKay Professor of Materials Science and Mechanical Engineering)
- Postdoctoral researcher, University of Bremen, Bremen (Germany) — February 2026 – June 2026
- Advisor: Prof. Dr. Nicola Marzari (Cavendish Professor of Physics, University of Cambridge; Theory and Simulation of Materials, EPFL; Excellence Chair, University of Bremen)
Education
- Ph.D. in Physics, University of Bremen, Bremen (Germany), 2021 – 2026 — summa cum laude
- Thesis: Automated first-principles highways for Mars exploration
- Supervisor: Prof. Dr. Nicola Marzari
- M.Sc. in Physics, University of Turin, Turin (Italy), 2018 – 2020 — 110/110 cum laude and Honorable Mention
- Thesis: Prediction of the Optoelectronic Properties of 2D Heterostructures Via First Principles Simulations
- Supervisors: Prof. Dr. Giancarlo Cicero (Polytechnic of Turin), Prof. Dr. Ettore Vittone (University of Turin), Dr. Michele Re Fiorentin (Polytechnic of Turin)
- B.Sc. in Physics, University of Turin, Turin (Italy), 2015 – 2018 — 110/110
- Thesis: Double slit problem for surface waves: Lagrangian transport of particles
- Supervisor: Prof. Dr. Miguel Onorato
Research visits
- EPFL, Lausanne (Switzerland) — Nov. 2025, July–Aug. 2024, Apr.–July 2023, Apr.–June 2022, Sept.–Oct. 2021
- Long research stays in Prof. Nicola Marzari’s group (THEOS).
- EMPA (ETH Zürich), Zürich (Switzerland) — June 2024
- Visit to Dr. Carlo Pignedoli’s group.
- PSI, Villigen (Switzerland) — January 2024
- Visit to Dr. Giovanni Pizzi’s group.
- ETH Zürich, Zürich (Switzerland) — July 2023
- Visit to Prof. Mathieu Luisier’s group.
Awards
- R. Stephen Berry Early-Career Fellowship 2026, Telluride Science Scholarship
Computational grants
- Alps — CSCS CHRONOS grant, Tier-0 Project 2024. Accepted resources: 250k node hours over 2 years
- LUMI-G — CSCS CHRONOS grant, Tier-0 Project 2023. Accepted resources: 5M node hours over 2 years
- NHR@FAU — HPC grant 2024 (e103ef10). Accepted resources: 49k GPU hours over 1 year
- HLRN — HPC grant 2022 (hbi00059). Accepted resources: 9M core hours over 1 year
Technical skills
- Programming languages: Python, LaTeX, C/C++
- Scientific software: AiiDA, Quantum ESPRESSO, phonopy, python-sscha, ASE, Pymatgen, NequIP/Allegro, LAMMPS, AiiDAlab, Yambo, VESTA
- Development: git, GitHub, VSCode, Docker, cmake, spack
Languages
- Italian (native)
- English (fluent)
- German (basic)
Code development
- aiida-vibroscopy (2021-2025) — Automated all-functionals infrared and Raman spectra, and phonons.
- aiida-hubbard (2022-2025) — Self-consistent onsite and intersite Hubbard parameters from first principles.
- aiida-phonopy (2021-2025) — Official AiiDA plugin of the Phonopy code.
- aiida-learn (2023-2025) — Generalized active-learning workflows using the NequIP, Allegro, and FLARE codes.
- aiida-quantumespresso (2022-2025) — Official AiiDA plugin of the Quantum ESPRESSO suite.
- aiida-quantumespresso-ph (2022-2025) — Advanced workflows orchestrating the PHonon code of Quantum ESPRESSO.
- python-sscha (2023-2025) — AiiDA and FLARE interfaces for on-the-fly anharmonic and quantum nuclear effects.
See the software page for details.
Publications
Journal Articles
X. Wang, E. Bainglass, M. Bonacci, et al. (incl. L. Bastonero), Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app, npj Comput. Mater. 12, 72 (2026).
C. Cignarella, L. Bastonero, L. Monacelli, and N. Marzari, Extreme anharmonicity and thermal contraction of one-dimensional wires, Nano Lett. 25, 44 (2025).
T. Nowack, L. Bastonero, T. Knickrehm, T. Carey, J. N. Coleman, K. R. Synnatschke, N. Marzari, and C. Backes, Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy, 2D Mater. 12, 4 (2025).
R. S. Nielsen, A. L. Alvarez, Y. Tomm, G. Gurieva, A. Ortega-Guerrero, J. Breternitz, L. Bastonero, N. Marzari, C. A. Pignedoli, S. Schorr, and M. Dimitrievska, BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals, Adv. Opt. Mater. 13, 26 (2025).
M. Bercx, S. Ponce, Y. Zhang, G. Trezza, A. G. Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, and N. Marzari, Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds, PRX Energy 4, 033012 (2025).
V. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenovic, N. Marzari, and M. Luisier, Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate, Phys. Rev. B 111, 184306 (2025).
Bastonero, L., Malica, C., Macke, E. et al. First-principles Hubbard parameters with automated and reproducible workflows. npj Comput. Mater. 11, 183 (2025).
M. Serra, N. Antonatos, L. Lajaunie, et al. (incl. L. Bastonero and N. Marzari), A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4, J. Mater. Chem. C 13, 5356-5369 (2025).
M. I. J. Hanafi, L. Bastonero, M. M. Murshed, L. Robben, W. Dononelli, A. Kirsch, N. Marzari, and T. M. Gesing, Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith, IUCrJ 11, 6 (2024).
A. Pazhedath, L. Bastonero, N. Marzari, and M. Simoncelli, First-principles characterization of thermal conductivity in LaPO4-based alloys, Phys. Rev. Applied 22, 024064 (2024).
Bastonero, L., Marzari, N. Automated all-functionals infrared and Raman spectra. npj Comput. Mater. 10, 55 (2024).
G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, and I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3, Phys. Rev. B 108, 235171 (2023)
Bastonero, L., Cicero, G., Palummo, M. and Re Fiorentin, M. ACS Applied Materials & Interfaces 13 (36), 43615-43621 (2021)
Preprints and Submitted Manuscripts
A. Poliukhin, C. B. Aubry, L. Bastonero, and N. Marzari, Resonant Raman spectroscopies beyond density-functional theory, arXiv:2608.00269 (2026).
L. Bastonero, G. Joalland, C. Cignarella, L. Monacelli, and N. Marzari, Predicting challenging phase transitions with Bayesian active learning, under review in PRX Energy, arXiv:2604.25756 (2026).
S. G. Dale, N. Kazeev, A. J. A. Price, et al. (incl. L. Bastonero and N. Marzari), AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions, arXiv:2511.20976 (2025).
Conference Proceedings
L. Riha, A. Boehm, O. Vysocky, et al. (incl. L. Bastonero and N. Marzari), MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results, Proceedings of the 22nd ACM International Conference on Computing Frontiers: Workshops and Special Sessions, 150-156 (2025).
Talks and posters
- Sample what you need: efficient active-learning strategies for accurate machine-learned potentials
Invited talk, Multi-Scale Condensed Phase Simulations: Methods and Applications, Telluride, CO, USA, July 2026 - Vibrational spectroscopy under an accessible computational microscope
Invited talk, VISPEC Conference 2026, Pavia, Italy, February 2026 - First-principles metal electrowinning phase diagrams
Poster, "Humans on Mars" Meeting, Bremen, Germany, November 2025 - Boosting first-principles thermodynamics with efficient on-the-fly machine-learning interatomic potentials
Poster, Psi-k Conference 2025, Lausanne, Switzerland, August 2025 - Hubbard corrections from first-principles made easy via automated and reproducible workflows
Contributed talk, APS March Meeting 2025, Anaheim, CA, USA, March 2025 - On the turnkey prediction of infrared, Raman and phonons from first-principles
Invited talk, African MRS Conference 2024, Kigali, Rwanda, December 2024 - Automated, turnkey infrared and Raman spectra from first-principles
Contributed talk, ICORS Conference 2024, Rome, Italy, July 2024 - All-functionals infrared and Raman spectroscopies, and their applications to materials design
Contributed talk, APS March Meeting 2024, Minneapolis, MN, USA, March 2024 - Automated all-functionals infrared and Raman spectra
Talk, MARVEL Retreat, Grindelwald, Switzerland, January 2024 - Automating infrared and Raman spectra for complex materials
Invited seminar, Sorbonne University, Paris, France, April 2023 - Automated all-functionals IR and Raman spectra
Poster, MARVEL Retreat, Lausanne, Switzerland, March 2023 - An all-functionals automatic workflow for IR and Raman spectra
Contributed talk, DPG Spring Meeting, Regensburg, Germany, September 2022 - An all-functionals automatic workflow for IR and Raman spectra
Poster, Psi-k Conference 2022, Lausanne, Switzerland, August 2022 - From structure to Raman: an all-functionals DFT automatic workflow
Talk, NCCR Catalysis Meeting, Lausanne, Switzerland (virtual), July 2022 - Automated all-functionals Raman workflow and its application to Martian regolith
Contributed talk, Conference on Computational Physics (CCP2022), Austin, TX, USA (virtual), July 2022 - An all-functionals DFT automatic workflow for IR and Raman spectra
Contributed talk, Hike & Science Workshop, Gosau, Austria, June 2022 - Mars regolith characterization from first-principles
Poster, "Humans on Mars" Meeting, Bremen, Germany, July 2021
Teaching
- Machine learning in computational sciences
Guest lecture, M.Sc. course, University of Bremen, 2024 - M.Sc. thesis co-supervision - Gabriel Joalland
Master thesis co-supervision, EPFL, 2024 - Ph.D. thesis co-supervision - Virginie de Mestral
Ph.D. thesis co-supervision, ETH Zurich, 2022 - Solid state physics laboratory
Teaching assistant, B.Sc. course, University of Turin, 2020 - Calculus III
Teaching assistant, B.Sc. course, University of Turin, 2019
Outreach
- VISPEC School 2026
Lecture, VISPEC School 2026, Pavia, Italy, February 2026 - African MRS Preconference 2024
Lecture, University of Kigali, Kigali, Rwanda, December 2024 - CHARISMA Raman School 2024
Lecture, University La Sapienza, Rome, Italy, July 2024 - Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Lecture, University of Pavia, Pavia, Italy, September 2023
