A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.Comment: 18 pages, 14 figure

The reaction-annihilator distribution and the nonholonomic Noether theorem for lifted actions

We consider nonholonomic systems with linear, time-independent constraints subject to positional conservative active forces. We identify a distribution on the configuration manifold, that we call the reaction-annihilator distribution R degrees, the fibers of which are the annihilators of the set of all values taken by the reaction forces on the fibers of the constraint distribution. We show that this distribution, which can be effectively computed in specific cases, plays a central role in the study of first integrals linear in the velocities of this class of nonholonomic systems. In particular we prove that, if the Lagrangian is invariant under (the lift of) a group action in the configuration manifold, then an infinitesimal generator of this action has a conserved momentum if and only if it is a section of the distribution R degrees. Since the fibers of R degrees contain those of the constraint distribution, this version of the nonholonomic Noether theorem accounts for more conserved momenta than what was known so far. Some examples are given