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By Capelle K. A

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Still another way of using DFT, which does not depend directly on approximate solution of Kohn-Sham equations, is the quantification and clarification of traditional chemical concepts, such as electronegativity [6], hardness, softness, Fukui functions, and other reactivity indices [6, 175], or aromaticity [176]. The true potential of DFT for this kind of investigation is only beginning to be explored, but holds much promise. , how to efficiently solve the KS equations, how to construct accurate approximations to Exc , how to treat systems with very strong correlations) as do the more widely used formulations ‘charge-only’ DFT and SDFT.

However, recent comparisons of ADA and WDA with LDA and GGAs for low-dimensional systems [114, 130] and for bulk silicon [131] show that nonlocal integral-dependent density functionals can outperform local and semilocal approximations. 6 Extensions of DFT: New frontiers and old problems Up to this point we have discussed DFT in terms of the charge (or particle) density n(r) as fundamental variable. In order to reproduce the correct charge density of the interacting system in the noninteracting (KohnSham) system, one must apply to the latter the effective KS potential vs = v + vH + vxc , in which the last two terms simulate the effect of the electronelectron interaction on the charge density.

For such systems PZ-SIC has been shown to greatly improve the uncorrected LDA [71, 72], but for thermochemistry PZ-SIC does not seem to be significant [117]. Unfortunately the PZ-SIC approach, which minimizes the corrected energy functional with respect to the orbitals, does not lead to Kohn-Sham equations of the usual form, because the resulting effective potential is different for each orbital. As a consequence, various specialized algorithms for minimizing the PZ-SIC energy functional have been developed.

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