First-principles calculations of magnetic interactions in correlated systems

First- principle calculations of magnetic interactions in correlated systems

We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of “local force theorem” in the density functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinski...

Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems

A first-principles embedding theory that combines the salient features of density functional theory ~DFT! and traditional quantum chemical methods is presented. The method involves constructing a DFT-based embedding potential and then using it as a one-electron operator within a very accurate ab initio calculation. We demonstrate how DFT calculations can be systematically improved via this proc...

First principles calculations of the electronic structures of magnetic compounds

Magnetic properties of Quantum Corrals from first–principles calculations

We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities within the corral and the possibility of the appearance of spin–polarized states. In order to classify the peaks in the calculated density of states with orbital ...

Large-Scale First-Principles Calculations of Magnetic Nanoparticles

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