Ultrasoft pseudopotentials in time-dependent density-functional theory (Articolo in rivista)

Type
Label
  • Ultrasoft pseudopotentials in time-dependent density-functional theory (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Walker, B; Gebauer, R (2007)
    Ultrasoft pseudopotentials in time-dependent density-functional theory
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Walker, B; Gebauer, R (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 127 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; CNR, INFM, DEMOCRITOS, Natl Simulat Ctr, I-34014 Trieste, Italy (literal)
Titolo
  • Ultrasoft pseudopotentials in time-dependent density-functional theory (literal)
Abstract
  • We describe an efficient formulation allowing the use of ultrasoft pseudopotentials (USPPs) in plane wave based time-dependent density-functional theory. The practical steps required to implement USPP functionality within real time propagation schemes and linear-response schemes based on Lanczos algorithms are provided. The functioning of the methodology is demonstrated by calculations of the optical absorption spectra of the fullerene C-60, using both real time propagation and the Lanczos/linear-response approaches. Comparisons between the rates of convergence of the optical spectra with the number of applications of the Hamiltonian required in calculations with ultrasoft pseudopotentials and norm-conserving pseudopotentials show clearly the benefits provided by the use of USPP. (C) 2007 American Institute of Physics. (literal)
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