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Exchange correlation functionals, local with experimental data

Here the first part is the electrostatic self-Coulomb interaction and the second part is the analog correction for the exchange-correlation part of the effective potential. Please note that both functionals depend on the total density n, and not on the spin densities as in the case of Perdew and Zunger who corrected the LSDA (Local Spin Density Approximation). Results for Cu are reproduced in Figure 1.15 [31]. Though with this simple functional quantitative agreement with experimental data is not to be expected, the experimentally observed shell effects in the electron affinity are qualitatively well reproduced. [Pg.14]


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See also in sourсe #XX -- [ Pg.122 , Pg.123 ]




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Function localization

Local Correlation

Local exchange

Local functionals

Localized functions

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