CV
Lorenzo Bastonero
Postdoctoral researcher in computational materials science
Summary
Postdoctoral researcher at Harvard University working on first-principles and machine-learning atomistic simulations. My research covers vibrational spectroscopies, Hubbard-corrected electronic structure, machine-learning interatomic potentials, and the thermodynamics of green metal extraction, all built on automated and reproducible high-throughput workflows.
Education
- Ph.D. in Physics2026University of BremenGPA: summa cum laudeCourses: Thesis: Automated first-principles highways for Mars exploration, Supervisor: Prof. Dr. Nicola Marzari
- M.Sc. in Physics2020University of TurinGPA: 110/110 cum laude and Honorable MentionCourses: Thesis: Prediction of the Optoelectronic Properties of 2D Heterostructures Via First Principles Simulations
- B.Sc. in Physics2018University of TurinGPA: 110/110Courses: Thesis: Double slit problem for surface waves: Lagrangian transport of particles
Work Experience
- Postdoctoral researcher2026-07Harvard UniversityAdvisor: Prof. Dr. Boris Kozinsky. Cambridge (MA, USA).
- Postdoctoral researcher2026-02 - 2026-06University of BremenAdvisor: Prof. Dr. Nicola Marzari. Bremen (Germany).
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
Publications
- Resonant Raman spectroscopies beyond density-functional theory2026arXiv:2608.00269A. Poliukhin, C. B. Aubry, L. Bastonero, and N. Marzari, Resonant Raman spectroscopies beyond density-functional theory, arXiv:2608.00269 (2026).
- Predicting challenging phase transitions with Bayesian active learning2026arXiv:2604.25756L. 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).
- Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app2026npj Computational MaterialsX. 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).
- AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions2025arXiv:2511.20976S. 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).
- Extreme anharmonicity and thermal contraction of one-dimensional wires2025Nano LettersC. Cignarella, L. Bastonero, L. Monacelli, and N. Marzari, Extreme anharmonicity and thermal contraction of one-dimensional wires, Nano Lett. 25, 44 (2025).
- Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy20252D MaterialsT. 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).
- BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals2025Advanced Optical MaterialsR. 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).
- Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds2025PRX EnergyM. 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).
- MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results2025Proceedings of the 22nd ACM International Conference on Computing FrontiersL. 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).
- Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate2025Physical Review BV. 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).
- First-principles Hubbard parameters with automated and reproducible workflows2025npj Computational MaterialsBastonero, L., Malica, C., Macke, E. et al. First-principles Hubbard parameters with automated and reproducible workflows. npj Comput. Mater. 11, 183 (2025).
- A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se42025Journal of Materials Chemistry CM. 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).
- Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith2024IUCrJM. 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).
- First-principles characterization of thermal conductivity in LaPO4-based alloys2024Physical Review AppliedA. Pazhedath, L. Bastonero, N. Marzari, and M. Simoncelli, First-principles characterization of thermal conductivity in LaPO4-based alloys, Phys. Rev. Applied 22, 024064 (2024).
- Automated all-functional infrared and Raman spectra2024npj Computational MaterialsBastonero, L., Marzari, N. Automated all-functionals infrared and Raman spectra. npj Comput. Mater. 10, 55 (2024).
- Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO32023Physical Review BG. 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)
- Boosted Solar Light Absorbance in PdS2/PtS2 Vertical Heterostructures for Ultrathin Photovoltaic Devices2021ACS Applied Materials & InterfacesBastonero, L., Cicero, G., Palummo, M. and Re Fiorentin, M. ACS Applied Materials & Interfaces 13 (36), 43615-43621 (2021)
Presentations
- Sample what you need: efficient active-learning strategies for accurate machine-learned potentials2026Multi-Scale Condensed Phase Simulations: Methods and ApplicationsTelluride, CO, USAInvited talk
- Vibrational spectroscopy under an accessible computational microscope2026VISPEC Conference 2026Pavia, ItalyInvited talk
- First-principles metal electrowinning phase diagrams2025"Humans on Mars" MeetingBremen, GermanyPoster
- Boosting first-principles thermodynamics with efficient on-the-fly machine-learning interatomic potentials2025Psi-k Conference 2025Lausanne, SwitzerlandPoster
- Hubbard corrections from first-principles made easy via automated and reproducible workflows2025APS March Meeting 2025Anaheim, CA, USAContributed talk
- On the turnkey prediction of infrared, Raman and phonons from first-principles2024African MRS Conference 2024Kigali, RwandaInvited talk
- Automated, turnkey infrared and Raman spectra from first-principles2024ICORS Conference 2024Rome, ItalyContributed talk
- All-functionals infrared and Raman spectroscopies, and their applications to materials design2024APS March Meeting 2024Minneapolis, MN, USAContributed talk
- Automated all-functionals infrared and Raman spectra2024MARVEL RetreatGrindelwald, SwitzerlandTalk
- Automating infrared and Raman spectra for complex materials2023Sorbonne UniversityParis, FranceInvited seminar
- Automated all-functionals IR and Raman spectra2023MARVEL RetreatLausanne, SwitzerlandPoster
- An all-functionals automatic workflow for IR and Raman spectra2022DPG Spring MeetingRegensburg, GermanyContributed talk
- An all-functionals automatic workflow for IR and Raman spectra2022Psi-k Conference 2022Lausanne, SwitzerlandPoster
- From structure to Raman: an all-functionals DFT automatic workflow2022NCCR Catalysis MeetingLausanne, Switzerland (virtual)Talk
- Automated all-functionals Raman workflow and its application to Martian regolith2022Conference on Computational Physics (CCP2022)Austin, TX, USA (virtual)Contributed talk
- An all-functionals DFT automatic workflow for IR and Raman spectra2022Hike & Science WorkshopGosau, AustriaContributed talk
- Mars regolith characterization from first-principles2021"Humans on Mars" MeetingBremen, GermanyPoster
Teaching
- Machine learning in computational sciences2024University of BremenRole: Guest lecture, M.Sc. courseBremen, Germany
- M.Sc. thesis co-supervision - Gabriel Joalland2024EPFLRole: Master thesis co-supervisionLausanne, Switzerland
- Ph.D. thesis co-supervision - Virginie de Mestral2022ETH ZurichRole: Ph.D. thesis co-supervisionZurich, Switzerland
- Solid state physics laboratory2020University of TurinRole: Teaching assistant, B.Sc. courseTurin, Italy
- Calculus III2019University of TurinRole: Teaching assistant, B.Sc. courseTurin, Italy
Languages
- ItalianNative
- EnglishFluent
- GermanBasic
Interests
- Research interestsFirst-principles simulations, Vibrational spectroscopies, Machine-learning interatomic potentials, Hubbard functionals, High-throughput and automated workflows, In-situ resource utilization