the RSDFT program

the purpose of the RSDFT project is to achieve a DFT code with real space discretized wavefunctions and densities for molecular dynamics simulations using the Car-Parrinello type approach.

the above picture shows the valence density of a Ga2N2 cluster (geometry on the right) in the molecular plane. this has been calculated with RSDFT on LDA level with a 28 core electron pp for Ga (with NLCC). Note the "hole" in the valence density close to the nuclei from the missing core electrons. This picture would be typical for any pseudopotential method. however, in our case the mesh is actually directly showing how the density (and the wavefunctions) are represented in RSDFT: as numeric values on a cartesian equidistant grid. the gris spacing here was h=0.25 a.u.. thus, the plot directly shows the relation between the crucial parameter h and the topology and extent of an electron density.

rochus (edited 22.07.03)