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outreach

Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

Published: September 10, 2023

Lecture about my novel code aiida-vibroscopy.

CHARISMA Raman School 2024

Published: July 28, 2024

Lecture about first-principles simulations to compute Raman spectra of materials.

African MRS Preconference 2024

Published: December 01, 2024

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”.

APS March Meeting 2025 (contributed talk)

Published: March 17, 2025

Contributed talk. Title: “Hubbard corrections from first-principles made easy via automated and reproducible workflows”.

VISPEC School 2026

Published: February 03, 2026

Lecture on vibrational spectroscopy from first-principles.

VISPEC Conference 2026 (invited talk)

Published: February 06, 2026

Invited talk.

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).

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).

Lorenzo Bastonero