A new gradient-corrected exchange functional
نویسندگان
چکیده
منابع مشابه
A new gradient - corrected exchange functional
A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke’s B88 functional, it is much simpler and its potential in ® nite 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 corre...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 1996
ISSN: 0026-8976,1362-3028
DOI: 10.1080/002689796173813