Electron density fitting for the Coulomb problem in relativistic density-functional theory (Articolo in rivista)

Type
Label
  • Electron density fitting for the Coulomb problem in relativistic density-functional theory (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.2179420 (literal)
Alternative label
  • Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Quiney, H.M. (2006)
    Electron density fitting for the Coulomb problem in relativistic density-functional theory
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Quiney, H.M. (literal)
Pagina inizio
  • 124104 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 124 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 12 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy ISTM-CNR, I-06123 Perugia, Italy Univ Melbourne, Sch Phys, ARC Ctr Excelence Coherent Xray Sci, Parkville, Vic 3010, Australia (literal)
Titolo
  • Electron density fitting for the Coulomb problem in relativistic density-functional theory (literal)
Abstract
  • A density fitting approach for the Coulomb matrix representation within the four-component formulation of relativistic density-functional theory is presented. Our implementation, which uses G-spinor basis sets, shares all the advantages of those found in nonrelativistic quantum chemistry. We show that very accurate Coulomb energies may be obtained using a modest number of scalar auxiliary basis functions for molecules containing heavy atoms. The efficiency of this new implementation is demonstrated in a detailed study of the spectroscopic properties of the gold dimer, and its scaling behavior has been tested by calculations of some closed-shell gold clusters (Au-2,Au-3(+),Au-4,Au-5(+)). The algorithm is found to scale as O(N-3), just as it does in the nonrelativistic case, and represents a dramatic improvement in efficiency over the conventional approach in the calculation of the Coulomb matrix, with computation times that are reduced to less than 3% for Au-2 and up to 1% in the case of Au-5(+). (literal)
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