Chemical Characterization of Super-Heavy Elements by Relativistic Four-Component DFT

The chemical characterization of super heavy elements (SHE), achieved by studying their interaction with a heavy metal surface, is currently of fundamental importance for the placement of new elements in the periodic table. Effects described by relativity theory on SHE chemistry are known to alter expectations dramatically. We use the 4-component Dirac-Kohn-Sham (DKS) theory in order to gain an accurate understanding of the chemical properties of the element 112 (E112) interacting with large gold clusters. The large number of heavy atoms that have to be considered in the DKS calculations require an extreme computational effort. An important enabling phase, in particular aimed at overcoming the diagonalization bottleneck of DKS calculations and reducing memory usage per processor, took advantage of the expertise available within Distributed European Infrastructure for Supercomputing Applications (DEISA) in a project of the DEISA Extreme Computing Initiative (DECI). We have thus been able to show that all-electron relativistic four-component Dirac-Kohn-Sham (DKS) computations, using G-spinor basis sets and state-of-the-art density fitting algorithms, can be efficiently parallelized and applied to large chemical systems such as those mentioned above.