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A list of all the pages found on the site. For you robots out there, there is an XML version available for digesting as well.
Pages
outreach
Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Published:
Lecture about my novel code aiida-vibroscopy.
CHARISMA Raman School 2024
Published:
Lecture about first-principles simulations to compute Raman spectra of materials.
African MRS Preconference 2024
Published:
Lecture about first-principles simulations of lattice dynamics and infrared spectra of materials and molecules, as part of the “Introduction to Computational Materials Science Workshop”.
VISPEC School 2026
Published:
Lecture on vibrational spectroscopy from first-principles.
publications
Boosted Solar Light Absorbance in PdS2/PtS2 Vertical Heterostructures for Ultrathin Photovoltaic Devices
Published in ACS Applied Materials & Interfaces, 2021
We investigate new promising 2D materials for optoelectronic properties.
Recommended citation: Bastonero, L., Cicero, G., Palummo, M. and Re Fiorentin, M. ACS Applied Materials & Interfaces 13 (36), 43615-43621 (2021)
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Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3
Published in Physical Review B, 2023
We understand the role of onsite and intersite Hubbard correction on the properties of BaTiO3.
Recommended citation: 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)
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Automated all-functional infrared and Raman spectra
Published in npj Computational Materials, 2024
We propose a novel automated approach to compute IR, Raman, phonons, with any DFT functional.
Recommended citation: Bastonero, L., Marzari, N. Automated all-functionals infrared and Raman spectra. npj Comput. Mater. 10, 55 (2024).
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First-principles characterization of thermal conductivity in LaPO4-based alloys
Published in Physical Review Applied, 2024
Heat transport in LaPO4-based alloys, promising thermal-barrier coatings, described from first principles.
Recommended citation: 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).
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Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith
Published in IUCrJ, 2024
Defect-rich forsterite, a key phase of Martian regolith, characterized by combining synthesis, diffraction, spectroscopy, and first-principles simulations.
Recommended citation: 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).
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A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4
Published in Journal of Materials Chemistry C, 2025
Synthesis, characterization, and first-principles modelling of a two-dimensional chalcogenide photodetector.
Recommended citation: 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).
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First-principles Hubbard parameters with automated and reproducible workflows
Published in npj Computational Materials, 2025
By computing Hubbard U and V in high-throughput fashion, we unravel the U/V dependency on coordination environment and oxidation state.
Recommended citation: Bastonero, L., Malica, C., Macke, E. et al. First-principles Hubbard parameters with automated and reproducible workflows. npj Comput. Mater. 11, 183 (2025).
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Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Published in Physical Review B, 2025
The electro-optic response of tetragonal BaTiO3 computed from first principles with any exchange-correlation functional.
Recommended citation: 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).
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MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results
Published in Proceedings of the 22nd ACM International Conference on Computing Frontiers, 2025
Selected results from the MaX EuroHPC Centre of Excellence on porting materials-science codes and workflows to exascale architectures.
Recommended citation: 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).
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Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
Published in PRX Energy, 2025
A high-throughput first-principles screening of conventional superconductivity across thousands of experimentally known compounds.
Recommended citation: 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).
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BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals
Published in Advanced Optical Materials, 2025
Experiment and first-principles simulations disentangle the electronic, optical, and vibrational fingerprints of luminescent BaZrS3 chalcogenide perovskite single crystals.
Recommended citation: 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).
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Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy
Published in 2D Materials, 2025
First-principles infrared spectra support a fast, non-destructive metric for the quality and purity of liquid-exfoliated MoS2 nanosheets.
Recommended citation: 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).
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Extreme anharmonicity and thermal contraction of one-dimensional wires
Published in Nano Letters, 2025
Quantum and anharmonic nuclear effects drive the anomalous thermal contraction of one-dimensional atomic wires.
Recommended citation: C. Cignarella, L. Bastonero, L. Monacelli, and N. Marzari, Extreme anharmonicity and thermal contraction of one-dimensional wires, Nano Lett. 25, 44 (2025).
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AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
arXiv:2511.20976, 2025
A community roadmap, co-authored with more than eighty researchers, on how artificial intelligence is reshaping scientific discovery across disciplines.
Recommended citation: 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).
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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Published in npj Computational Materials, 2026
A turnkey graphical application that brings automated, reproducible Quantum ESPRESSO simulations to non-specialists.
Recommended citation: 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).
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Predicting challenging phase transitions with Bayesian active learning
Under review in PRX Energy (arXiv:2604.25756), 2026
L. Bastonero, G. Joalland, C. Cignarella, L. Monacelli, and N. Marzari. An on-the-fly Bayesian active-learning framework that makes first-principles predictions of difficult phase transitions affordable.
Recommended citation: 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).
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Resonant Raman spectroscopies beyond density-functional theory
arXiv:2608.00269, 2026
A. Poliukhin, C. B. Aubry, L. Bastonero, and N. Marzari. Resonant Raman scattering computed beyond the density-functional theory description of the electronic structure.
Recommended citation: A. Poliukhin, C. B. Aubry, L. Bastonero, and N. Marzari, Resonant Raman spectroscopies beyond density-functional theory, arXiv:2608.00269 (2026).
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software
aiida-vibroscopy
Automated code for IR, Raman, and phonons (docs)
aiida-hubbard
Automated code for self-consistent U and V Hubbard parameters (docs) 
aiida-phonopy
Official AiiDA plugin for Phonopy (docs)
aiida-learn
Automated active-learning training of machine-learning interatomic potentials (private repository)
aiida-quantumespresso
Official AiiDA plugin of the Quantum ESPRESSO suite - maintainer and contributor
aiida-quantumespresso-ph
Advanced workflows for phonon calculations with the PHonon code of Quantum ESPRESSO - maintainer and contributor
python-sscha
Stochastic self-consistent harmonic approximation - contributor (AiiDA and FLARE interfaces)
talks
Mars regolith characterization from first-principles
Published:
Poster on the first-principles characterization of the mineral phases composing Martian regolith.
An all-functionals DFT automatic workflow for IR and Raman spectra
Published:
Contributed talk at the Hike & Science workshop.
Automated all-functionals Raman workflow and its application to Martian regolith
Published:
Contributed talk on the automated Raman workflow and its application to the characterization of Martian regolith.
From structure to Raman: an all-functionals DFT automatic workflow
Published:
Talk at the NCCR Catalysis meeting, on the fully automated path from a crystal structure to its Raman spectrum.
An all-functionals automatic workflow for IR and Raman spectra
Published:
Poster presented at the Psi-k conference, the largest gathering of the electronic-structure community.
An all-functionals automatic workflow for IR and Raman spectra
Published:
Contributed talk at the Spring Meeting of the German Physical Society.
Automated all-functionals IR and Raman spectra
Published:
Poster presented at the annual retreat of the NCCR MARVEL.
Automating infrared and Raman spectra for complex materials
Published:
Seminar given to Prof. Antonio Marco Saitta’s group at Sorbonne University, on the automation of infrared and Raman spectra calculations for complex materials.
Automated all-functionals infrared and Raman spectra
Published:
Talk at the annual retreat of the NCCR MARVEL, on automated all-functional infrared and Raman spectra.
All-functionals infrared and Raman spectroscopies, and their applications to materials design
Published:
Contributed talk on the finite-field, finite-displacement approach that enables infrared and Raman spectra with any exchange-correlation functional, and on its applications to materials design.
Automated, turnkey infrared and Raman spectra from first-principles
Published:
Contributed talk at the International Conference on Raman Spectroscopy, presenting the automated all-functional workflows implemented in aiida-vibroscopy.
On the turnkey prediction of infrared, Raman and phonons from first-principles
Published:
Invited talk on the turnkey, all-functional prediction of phonons, infrared, and Raman spectra from first principles.
Hubbard corrections from first-principles made easy via automated and reproducible workflows
Published:
Contributed talk presenting aiida-hubbard, an automated and reproducible framework for the self-consistent calculation of onsite and intersite Hubbard parameters from first principles.
Boosting first-principles thermodynamics with efficient on-the-fly machine-learning interatomic potentials
Published:
Poster on active-learning strategies that make first-principles thermodynamics and phase transitions affordable through on-the-fly machine-learning interatomic potentials.
First-principles metal electrowinning phase diagrams
Published:
Poster on the construction of corrosion and stability phase diagrams for metal electrowinning in molten-salt electrolytes, a key step towards the in-situ extraction of metals from Martian regolith.
Vibrational spectroscopy under an accessible computational microscope
Published:
Invited talk at the VISPEC Conference on vibrational spectroscopies from first principles.
Sample what you need: efficient active-learning strategies for accurate machine-learned potentials
Published:
Invited talk at the Telluride Science workshop Multi-Scale Condensed Phase Simulations: Methods and Applications (13–17 July 2026), on active-learning strategies that select only the configurations worth computing when training machine-learning interatomic potentials.
teaching
Calculus III
Teaching assistant, B.Sc. course, University of Turin, 2019
Teaching assistant for the “Calculus III” course of the Bachelor’s degree program in Physics, University of Turin.
Solid state physics laboratory
Teaching assistant, B.Sc. course, University of Turin, 2020
Teaching assistant for the “Solid state physics laboratory” course of the Bachelor’s degree program in Physics, University of Turin.
Ph.D. thesis co-supervision - Virginie de Mestral
Ph.D. thesis co-supervision, ETH Zurich, 2022
Co-supervision (2022-2024) of the doctoral work of Mrs. Virginie de Mestral at ETH Zurich, on the first-principles calculation of electro-optic (Pockels) coefficients.
M.Sc. thesis co-supervision - Gabriel Joalland
Master thesis co-supervision, EPFL, 2024
Co-supervision of the Master thesis of Mr. Gabriel Joalland at EPFL, on machine-learning accelerated first-principles thermodynamics. He is now a PhD student at the University of Rennes, France.
Machine learning in computational sciences
Guest lecture, M.Sc. course, University of Bremen, 2024
Lecture on convolutional neural networks within the Master’s degree course “Machine learning in computational sciences” (Dr. Isabel Grothaus), University of Bremen.