Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Walker, B; Saitta, AM; Gebauer, R; Baroni, S (2006)
  Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
  in Physical review letters (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Walker, B; Saitta, AM; Gebauer, R; Baroni, S (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 96 (literal)

Rivista

• Physical review letters (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Int Ctr Theoret Phys, Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; CNR, INFM, DEMOCRITOS Natl Simulat Ctr, Trieste, Italy; Univ Paris 06, Inst Mineral & Phys Milieux Condenses, Paris, France; SISSA, I-34014 Trieste, Italy (literal)

Titolo

• Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy (literal)

Abstract

• Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a matrix continued fraction whose coefficients can be obtained from the nonsymmetric block-Lanczos method. The resulting algorithm, which is particularly convenient when large basis sets are used, allows for the calculation of the full spectrum of a system with a computational workload only a few times larger than needed for static polarizabilities within time-independent density-functional perturbation theory. The method is demonstrated with calculation of the spectrum of benzene, and prospects for its application to the large-scale calculation of optical spectra are discussed. (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)
• Fluidi quantistici e sistemi elettronici fortemente correlati alla nanoscala e in dispositivi (MD.P06.024.001) (Modulo)

Autore CNR

• RALPH GEBAUER (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• RALPH GEBAUER (Unità di personale esterno)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)
• Fluidi quantistici e sistemi elettronici fortemente correlati alla nanoscala e in dispositivi (MD.P06.024.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review letters (Rivista)

Insieme di parole chiave di

• Keywords of "Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy" (Insieme di parole chiave)