We present a detailed assessment of state-of-the-art exchange-correlation functionals. The assessment is carried out by comparing potential energy curves of van der Waals complexes of sodium and benzene calculated with density functional theory to extrapolated CCSD(T)/aug-cc-pVQZ values. According to the presented results, the Perdew-Burke-Ernzerhof functional (PBE) displays the best performance among the tested density functionals. PBE is the most accurate functional for the complexes studied, both in terms of absolute and relative accuracy. © 2013 Copyright Taylor and Francis Group, LLC.

Assessment of density functionals for van der Waals complexes of sodium and benzene

Koch, Henrik
2013

Abstract

We present a detailed assessment of state-of-the-art exchange-correlation functionals. The assessment is carried out by comparing potential energy curves of van der Waals complexes of sodium and benzene calculated with density functional theory to extrapolated CCSD(T)/aug-cc-pVQZ values. According to the presented results, the Perdew-Burke-Ernzerhof functional (PBE) displays the best performance among the tested density functionals. PBE is the most accurate functional for the complexes studied, both in terms of absolute and relative accuracy. © 2013 Copyright Taylor and Francis Group, LLC.
2013
assessment; benzene; coupled cluster; DFT; diffusion; graphite; sodium; Biophysics; Molecular Biology; Condensed Matter Physics; Physical and Theoretical Chemistry
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69776
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
social impact