Welcome!
I am a postdoctoral researcher at Harvard University, in the group of Prof. Boris Kozinsky, trying to push the boundaries of computational materials science to tackle the grand-challenges of our time, through technological innovation and scientific breakthroughs.
Before moving to Cambridge (MA), I completed my Ph.D. at the University of Bremen, under the supervision of Prof. Nicola Marzari, with long research stays at EPFL, ETH Zürich, PSI, and EMPA.
My research in a nutshell
I focus on the development of cutting-edge atomistic simulation methods, including AI, machine-learning, and high-throughput techniques, and their application to a wide range of materials science problems. Recently, I started working on developing sustainable and green metal-extraction processes to revolutionize how we produce and recycle critical metals from raw materials and waste.
During my PhD I developed several open-source packages based on the AiiDA infrastructure able to streamline the calculation of (i) phonons, infrared, and Raman spectra with arbitrary density-functional theory (DFT) functional, (ii) self-consistent Hubbard parameters from first principles, (iii) active-learning training of state-of-the-art machine-learning interatomic potentials, and (iv) metal electrowinning phase diagrams in molten salts electrolytes. These codes enable robust phase-stability predictions, corrosion phase diagrams, and thermodynamic properties at realistic temperatures and pressures with DFT accuracy.
What I work on
- Vibrational spectroscopies from first principles — phonons, infrared, and Raman spectra with any exchange-correlation functional, through a finite-field and finite-displacement approach (aiida-vibroscopy).
- Hubbard-corrected electronic structure — self-consistent onsite U and intersite V parameters computed from first principles, at high-throughput scale (aiida-hubbard).
- Machine-learning interatomic potentials — active learning with uncertainty quantification, to reach first-principles accuracy on phase transitions, anharmonicity, and quantum nuclear effects.
- Green metal extraction and Mars exploration — corrosion and stability phase diagrams for metal electrowinning in molten salts, from the characterization of Martian regolith to the design of in-situ resource utilization processes.
A complete list of my work is available in the publications and software pages, and a detailed overview of my career in my CV.