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0bd7fdc246
FarDFT/FarDFT.nb
Pierre-Francois Loos 0bd7fdc246 mess
2019-11-22 20:38:50 +01:00

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LDA-centered weight-dependent exchange functional for molecules\
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In order to create a more \[OpenCurlyDoubleQuote]universal\
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The corresponding definition of the so-called LDA-centered weight-dependent \
exchange functional is then\
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where we recall that the usual LDA exchange functional (D30) is given by \
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The LDA-centered weight dependent exchange functional is then\
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The ground-state correlation energy of glomium can be very accurately \
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We use a Pade-type fit to obtain the functional which reads\
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The first coefficient is actually not a fitting coefficient but is obtained \
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Similarly, the correlation functional for the first doubly-excited states is\
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We can now combine these two correlations functionals to create a \
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LDA-centered weight-dependent correlation functional for molecules\
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The corresponding LDA-centered weight-dependent correlation functional is then\
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where we use the VWN5 functional as the LDA correlation functional (cf DFAs \
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