# Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom

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The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy as a functional of the electron density. At the lowest rung of this ladder, the contribution to...

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Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties...

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Joint probability density functions (pdf) of the mobile K atom (and their corresponding pseudopotentials) have been obtained from seven x-ray (MoKÎ±) intensity data sets collected on a one-dimensional conductor with the hollandite structure (K1.54Mg0.77Ti7.23O16; space group I4/m; Z=1). The...

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The numerical algorithm solving Kohn--Sham (KS) equation for the free or confined atom on uniform mesh is presented. Using the spherical symmetry of system, the three-dimensional KS equation is reduced to the one-dimensional functional eigenproblem. The functional eigenproblem is transformed to...

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Using experimental electron densities, the recent effort of quantifying steric effect within the framework of density functional theory is continued. In this work, steric potential, steric field, and steric charge distributions are systematically examines for diamond and boron nitride crystals....

- Relativistic effects on the Fukui function. Sablon, Nick; Mastalerz, Remigius; De Proft, Frank; Geerlings, Paul; Reiher, Markus // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Oct2010, Vol. 127 Issue 3, p195
The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various...