First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes (Articolo in rivista)

Type

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

Label

• First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.85.115430 (literal)

Alternative label

• Filidou, Vasileia Ceresoli, Davide Morton, John J. L. Giustino, Feliciano (2012)
  First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes
  in Physical review. B, Condensed matter (Online)
  (literal)

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

• Filidou, Vasileia Ceresoli, Davide Morton, John J. L. Giustino, Feliciano (literal)

Pagina inizio

• 115430 (literal)

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

• 85 (literal)

Rivista

• Physical review. B, Condensed matter (Rivista)

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

• 11 (literal)

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

• Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom CAESR, Clarendon Laboratory, Oxford University, Oxford, OX1 3PU, United Kingdom CNR-ISTM, via Golgi 19, 20133 Milan, Italy (literal)

Titolo

• First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes (literal)

Abstract

• The study of hyperfine interactions in optically excited fullerenes has recently acquired importance within the context of nuclear spin entanglement for quantum-information technology. We here report a first-principles pseudopotential study of the hyperfine coupling parameters of optically excited fullerene derivatives as well as small organic radicals. The calculations are performed within the gauge-invariant projector-augmented wave method [C. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)]. In order to establish the accuracy of this methodology we compare our results with all-electron calculations and with experiment. In the case of fullerene derivatives we study the hyperfine coupling in the spin-triplet exciton state and compare our calculations with recent electron paramagnetic resonance measurements [M. Schaffry et al., Phys. Rev. Lett. 104, 200501 (2010)]. We discuss our results in light of a recent proposal for entangling remote nuclear spins in photoexcited chromophores. (literal)

Prodotto di

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR

• DAVIDE CERESOLI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• DAVIDE CERESOLI (Persona)

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

• Physical review. B, Condensed matter (Rivista)