Cristiano Malica

activity

20242026

collaborators

3 papers

cond-mat.mtrl-sci2026

Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li $_{x}$ CoO $_{2}$ ( $x = 0, 1$ )

Valentina Sanella, Cristiano Malica, Alberto Carta +4

Li $_{x}$ CoO $_{2}$ is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction er…

cond-mat.mtrl-sci2025

First-principles Hubbard parameters with automated and reproducible workflows

Lorenzo Bastonero, Cristiano Malica, Eric Macke +4

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard $U$ and $V$ parameters from first-principles. By leveraging density-functional…

cond-mat.mtrl-sci2024

Teaching oxidation states to neural networks

Cristiano Malica, Nicola Marzari

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a…

Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Lix​CoO2​ (x=0,1)

First-principles Hubbard parameters with automated and reproducible workflows

Teaching oxidation states to neural networks

Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li $_{x}$ CoO $_{2}$ ( $x = 0, 1$ )