3 papers
cond-mat.mtrl-sci2026
Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
Kinga Warda, Eric Macke, Iurii Timrov +2
Accurately modeling compounds with partially filled and shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from lo…
cond-mat.mtrl-sci2025
Comparing Hubbard parameters from linear-response theory and Hartree-Fock-based approach
Wooil Yang, Iurii Timrov, Francesco Aquilante +1
Density-functional theory with on-site and inter-site Hubbard corrections (DFT++) is a powerful and accurate method for predicting various properties of transition-me…
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…