Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots (Articolo in rivista)

Type

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

Label

• Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Walker, BG; Hendy, SC; Gebauer, R; Tilley, RD (2008)
  Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots
  
  (literal)

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

• Walker, BG; Hendy, SC; Gebauer, R; Tilley, RD (literal)

Pagina inizio

• 7 (literal)

Pagina fine

• 15 (literal)

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

• 66 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• \"[Walker, B. G.; Hendy, S. C.] Ind Res Ltd, Lower Hutt 5040, New Zealand; [Hendy, S. C.; Tilley, R. D.] Victoria Univ Wellington, Sch Chem & Phys Sci, Wellington 6140, New Zealand; [Gebauer, R.] Abdus Salam Int Ctr Theoret Phys ICTP, I-34014 Trieste, Italy; [Gebauer, R.] CNR INFM DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy (literal)

Titolo

• Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots (literal)

Abstract

• \"We present a density-functional theory study of Si nanoparticle quantum dots, focusing on determination of their optical properties. To calculate the absorption spectra of our quantum dot models we use a recently-developed method based on the application of Lanczos algorithms to linear-response time-dependent density-functional theory (LR-TDDFT). Quantum dot models are obtained by cutting Si atoms from the bulk crystal lattice and adding appropriate H terminating atoms to the surface; these structures are relaxed using density-functional theory in the plane-wave pseudopotential supercell approach, and then absorption spectra are calculated. We verify that with increasing size of the nanoparticle, the optical gap/onset of absorption steadily moves to lower energies. The paper represents an important demonstration of this new methodology on a class of systems that are the focus of significant current research in nanoscience.\" (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• RALPH GEBAUER (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots" (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)

Insieme di parole chiave di

• Keywords of "Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots" (Insieme di parole chiave)