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Orbital-resolved DFT+U for molecules and solids
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
In Situ Torsional Testing to study hkl strains and phase transformation in TR...
No diffraction studies have specifically aimed to study the (hkl) specific strain in polycrystals under the application of pure shear. A technique is proposed that has been...
