33 citations · 43 across the 3 of their papers we have counts for
4 papers · 1 filter
Unraveling the electronic structure and the oxygen -edge x-ray absorption near-edge structure spectrum of DyFeO
G. Gebreyesus, Eric Macke, Pietro Delugas +5
Rare-earth orthoferrites such as DyFeO exhibit a rich interplay between localized rare-earth and transition-metal moments, giving rise to complex magnetic phases and magnetoele…
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…
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…
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…