2 papers
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 and 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…