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. Â© 2013 Copyright Taylor and Francis Group, LLC.
|Titolo:||Assessment of density functionals for van der Waals complexes of sodium and benzene|
|Data di pubblicazione:||2013|
|Parole Chiave:||assessment; benzene; coupled cluster; DFT; diffusion; graphite; sodium; Biophysics; Molecular Biology; Condensed Matter Physics; Physical and Theoretical Chemistry|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1080/00268976.2013.794982|
|Appare nelle tipologie:||1.1 Articolo in rivista|