most citedGetting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds

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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

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-sci2023

Orbital-resolved DFT+U for molecules and solids

Eric Macke, Iurii Timrov, Nicola Marzari +1

We present an orbital-resolved extension of the Hubbard correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of e…