Hohenberg-Kohn theorems relationship

Dalton s atomic theory, overview, 1 De Broglie equation, 23 Delocalization energy, definition, 174 Density functional theory chemical potential, 192 computational chemistry, 189-192 density function determination, 189 exchange-correlation potential and energy relationship, 191-192 Hohenberg-Kohn theorem, 189-190 Kohn-Sham equations, 191 Weizsacker correction, 191 Determinism, concept, 4 DFT, see Density functional theory Dipole moment, molecular symmetry, 212-213... 

X-ray crystallography for detection of metalloproteins accuracy problems, 66 determination of geometric parameters DFT-the Hohenberg-Kohn theorem approach, 67 QM/S techniques, 67 QSOR approach, Karplus relationship, 67 refinement of, linear-scaling quantum chemical methods, 66-67... 

The univocal relationship between the external potential applied to the electronic system and the electronic density is assured by the Hohenberg-Kohn theorems (Hohenbeig Kohn, 1964). Besides, one of the theorem also state the inequality between the energy as a functional density of a random electrorric state E p and the corrected energy of the fundamental electronic state of the system E p. ... 

The electron density has a fundamental advantage over MO-based descriptors because it is an experimentally accessible local function defined within the exact many-body theory, also supported by the Hohenberg-Kohn theorem [49]. The relationship between electron density and physical/chemical properties can be understood from the Hohenberg-Kohn theorem, which asserts that a system s ground-state properties are a consequence of its electron density. Furthermore since chemical reactions proceed by p(r) redistributions, methods that analyze p r) distributions should help to understand the electron structure of molecules and thus chemical reactivity (see Sect. 18.8). 

In solid-state physics, theorists are dealing with many-electron systems where "many mean billions not just dozens as in molecular theories. This means that methods based on the electron density are much more widely used and much more intuitively appealing. Their constant efforts to develop such methods have been rewarded by a series of amazing theorems showing that it is possible to obtain the exact electron density without having recourse to the wavefunction. Naturally, these results have been taken up with some enthusiasm by workers in the field of molecular electronic structure. In this chapter the celebrated Kohn-Hohenberg-Sham approach is developed and its close relationship to the Hartree-Fock model is used to indicate how it can be implemented. The very different intuitions" of chemists and physicists about electronic structure generates some tensions in the interpretation of the results of these theories. 

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