9 citations · 14 across the 3 of their papers we have counts for
Showing 2025Show all
3 papers · 1 filter
cond-mat.mtrl-sci2025
Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-based approach
Wooil Yang, Iurii Timrov, Francesco Aquilante +1
Density-functional theory with on-site and inter-site Hubbard corrections (DFT++) is widely used to predict properties of transition-metal and rare-earth compounds, b…
cond-mat.mtrl-sci2025★ 1 cited
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★ 9 cited
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…