First-principles modeling of magnetic excitations inMn12

First-principles modeling of magnetic excitations in Mn12

Dynamical magnetic excitations of nanostructures from first principles.

Within time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green functions, we devise a real space method to investigate spin dynamics. Our scheme enables one to deduce the Coulomb potential which assures a proper Goldstone mode is present. We illustrate with application to 3d adatoms and dimers on Cu(100).

First Principles Modeling of Nanostructures

Among the various theoretical tools for investigating microscopic material properties, ab initio (first principles) methods based on density functional theory and pseudopotentials have had a very good track record over the last two decades in terms of accuracy, reliability, and efficiency. The application of these methods to nanostructures to investigate their structural, electronic, and optica...

Electron-hole excitations and optical spectra from first principles

We present a recently developed approach to calculate electron-hole excitations and the optical spectra of condensed matter from first principles. The key concept is to describe the excitations of the electronic system by the corresponding oneand two-particle Green’s function. The method combines three computational techniques. First, the electronic ground state is treated within density-functi...

Magnetic susceptibility of insulators from first principles.

We present an ab initio approach for the computation of the magnetic susceptibility χ of insulators. The approach is applied to compute χ in diamond and in solid neon using density functional theory in the local density approximation, obtaining good agreement with experimental data. In solid neon, we predict an observable dependence of χ upon pressure. 75.20.-g, 71.15.-m, 71.15.Mb Typeset using...