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Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...
The geometrical intrinsic contribution to the anomalous Hall conductivity (AHC) of a metal is commonly expressed as a reciprocal-space integral: as such, it only addresses unbounded and macroscopically homogeneous samples. Here we show that the geometrical ...
The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...
The macroscopic current density responsible for the mean magnetization M of a uniformly magnetized bounded sample is localized near its surface. In order to evaluate M one needs the current distribution in the whole sample: bulk and boundary. In recent yea ...
