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SCF calculations with density-dependent local-exchange potential

✍ Scribed by V. Karasiev; E. V. Ludeña; R. López-Boada

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
336 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

A new model for the exchange potential in the framework of DFT is proposed. The potential is defined as 2 ␣ ⑀ a ppr , where ⑀ a p pr is the exchange-energy x x x w x density and ␣ is not a constant but a functional ␣ to be determined iteratively. The

exact Fock expression and the LDA, GEA, and Becke88 approximations were used as ⑀ a p pr . We provide results for atoms showing that this model potential yields total and

x exchange energies and other atomic properties that are in good agreement with w x Hartree᎐Fock values. In addition, total energies obtained by adding to the ␣ x approach correlation energy corrections computed via the WL and LYP functionals are in close accord with experimental values.

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