Local functions

I he function/(r) is usually dependent upon other well-defined functions. A simple example 1)1 j functional would be the area under a curve, which takes a function/(r) defining the curve between two points and returns a number (the area, in this case). In the case of ni l the function depends upon the electron density, which would make Q a functional of p(r) in the simplest case/(r) would be equivalent to the density (i.e./(r) = p(r)). If the function /(r) were to depend in some way upon the gradients (or higher derivatives) of p(r) then the functional is referred to as being non-local, or gradient-corrected. By lonlrast, a local functional would only have a simple dependence upon p(r). In DFT the eiK igy functional is written as a sum of two terms ... 

All three terms are again functionals of the electron density, and functionals defining the two components on the right side of Equation 57 are termed exchange functionals and correlation functionals, respectively. Both components can be of two distinct types local functionals depend on only the electron density p, while gradient-corrected functionals depend on both p and its gradient, Vp. ... 

Protein Molecular Mass (kD) Content (wt 7c) Localization Function... 

Potassium Channels. Table 1 Human K+ channel auxiliary subunits genes, localization, function, and disorders... 

The scaling function, (f)(x), has either local support or decays very fast to zero. For all practical purposes, it is a local function. By translating and dilating that function we are able to cover the entire input space in multiple resolutions, as it is required. 

This will be the form of the profile if we used a fully local free energy density functional in our calculation. In the case of the HS-B2-approximation the fully local functional would... 

Inhibitory controls are found in the glomerular microcircuits which underlie the PB effect, and could represent a common model for the local functions of the AOB (Brennan, 1990 Taylor, 1991). Indeed, its simplicity has led to suggestions that it represents an evolutionary conserved neural subset (Fig. 5.4) for mate-recognition (Keveme, 1990... 

Redress can be obtained by the electron localization function (ELF). It decomposes the electron density spatially into regions that correspond to the notion of electron pairs, and its results are compatible with the valence shell electron-pair repulsion theory. An electron has a certain electron density p, (x, y, z) at a site x, y, z this can be calculated with quantum mechanics. Take a small, spherical volume element AV around this site. The product nY(x, y, z) = p, (x, y, z)AV corresponds to the number of electrons in this volume element. For a given number of electrons the size of the sphere AV adapts itself to the electron density. For this given number of electrons one can calculate the probability w(x, y, z) of finding a second electron with the same spin within this very volume element. According to the Pauli principle this electron must belong to another electron pair. The electron localization function is defined with the aid of this probability ... 

The location of electrons linking more than three atoms cannot be illustrated as easily. The simple, descriptive models must give way to the theoretical treatment by molecular orbital theory. With its aid, however, certain electron counting rules have been deduced for cluster compounds that set up relations between the structure and the number of valence electrons. A bridge between molecular-orbital theory and vividness is offered by the electron-localization function (cf p. 89). 

According to calculations with the electron localization function (ELF) the electron pairs of the B6Hg cluster are essentially concentrated on top of the octahedron edges and faces (Fig. 13.12). 

Electron localization function for B6H6 (only valence electrons, without regions around the H atoms), shown as iso-surface with ELF = 0.80. (Reprinted from Angewandte Chemie [97] with permission from Wiley-VCH)... 

In this second edition the text has been revised and new scientific findings have been taken into consideration. For example, many recently discovered modifications of the elements have been included, most of which occur at high pressures. The treatment of symmetry has been shifted to the third chapter and the aspect of symmetry is given more attention in the following chapters. New sections deal with quasicrystals and other not strictly crystalline solids, with phase transitions and with the electron localization function. There is a new chapter on nanostructures. Nearly all figures have been redrawn. 

Distributed Electrostatic Moments Based on the Electron Localization Function Partition... 

Figure 6-4. Electron localization function domains (concentration of electrons) in glycine. Lone pair domains are displayed in red...

Pilme J, Piquemal J-P (2008) Advancing beyond charge analysis using the electronic localization function Chemically intuitive distribution of electrostatic moments. J Comput Chem 29 1440... 

Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371 683... 

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