Year: 1996
Type: article
Abstract: A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke's B88 functional, it is much simpler and its potential in finite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12⋅5 and 8⋅5 mE h, respectively. In combination with the LYP correlation functional, it yields a density functional (G-LYP) that performs similarly to B-LYP on the standard G2 benchmark and we infer that the usefulness of a functional for molecular calculations does not depend critically on its asymptotic behaviour.
Source: Molecular Physics
Author: PETER GILL
Institution: Massey University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2014287668