期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 87, 期 10, 页码 1485-1491出版社
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V09-095
关键词
density functional theory (DFT); exchange functional; B88; potential scaling
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but the usual gradient expansion does not. The leading corrections can be captured by generalized gradient approximations, producing a non-empirical derivation of the parameter in B88.
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