Photoelectron properties of DNA and RNA bases from many-body perturbation theory (Articolo in rivista)

Type

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

Label

• Photoelectron properties of DNA and RNA bases from many-body perturbation theory (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.84.075103 (literal)

Alternative label

• Qian, Xiaofeng; Umari, Paolo; Marzari, Nicola (2011)
  Photoelectron properties of DNA and RNA bases from many-body perturbation theory
  in Physical review. B, Condensed matter and materials physics
  (literal)

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

• Qian, Xiaofeng; Umari, Paolo; Marzari, Nicola (literal)

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

• 84 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

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

• 8 (literal)

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

• 7 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Massachusetts Institute of Technology (MIT); CNR IOM Democritos; University of Oxford (literal)

Titolo

• Photoelectron properties of DNA and RNA bases from many-body perturbation theory (literal)

Abstract

• The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement with experimental values and photoemission spectra. The convergence benchmark demonstrates the importance of using an optimal polarizability basis in the GW calculations. A detailed analysis of the role of exchange and correlation in both many-body and density-functional theory calculations shows that while self-energy corrections are strongly orbital-dependent, they nevertheless remain almost constant for states that share the same bonding character. Finally, we report on the inverse lifetimes ofDNAandRNAbases that are found to depend linearly on quasiparticle energies for all deep valence states. In general, our G(0)W(0)-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases. (literal)

Prodotto di

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Incoming links:

Autore CNR di

• http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleEsterno/ID23655

Prodotto

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

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

• Physical review. B, Condensed matter and materials physics (Rivista)