The prediction of electronic properties of a new material or component can only be made on a basis of a theory that consider relevant effects, in particular quantum mechanical effects.

Due to proceeding reductions of electronic components to nanostructured components, there will be atomic scale effects, which can only be described with ab initio methods. Only with this methods there is for example an exact outlook on tunnel streams, dielectric properties, defect energies or density states and band structures possible.

The figure shows an example of atomic scale calculations for the determination of electronic properties.