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.

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

STORCHI, LORIANO
2010-01-01

Abstract

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.
2010
978-1-60750-530-3
File in questo prodotto:
File Dimensione Formato  
fullbook.pdf

Solo gestori archivio

Tipologia: PDF editoriale
Dimensione 24.13 MB
Formato Adobe PDF
24.13 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
doc.pdf

Solo gestori archivio

Tipologia: PDF editoriale
Dimensione 177.97 kB
Formato Adobe PDF
177.97 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11564/412283
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 0
  • ???jsp.display-item.citation.isi??? 1
social impact