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A Chemist's Guide to Density Functional Theory, Second by Prof. Dr. Wolfram Koch, Dr. Max C. Holthausen(auth.)

By Prof. Dr. Wolfram Koch, Dr. Max C. Holthausen(auth.)

"Chemists accustomed to traditional quantum mechanics will applaud and gain drastically from this really instructive, thorough and obviously written exposition of density useful concept: its foundation, thoughts, phrases, implementation, and function in various functions. clients of DFT for constitution, strength, and molecular estate computations, in addition to response mechanism reviews, are guided to the optimal offerings of the best tools. good done!"
Paul von Ragu?chleyer

"A conspicuous gap within the computational chemist's library is properly stuffed by means of this publication, which supplies a wide-ranging and pragmatic view of the subject.[...It] may still justifiably develop into the favourite textual content at the topic for practitioners who target to exploit DFT to unravel chemical problems."
J. F. Stanton, J. Am. Chem. Soc.

"The authors' target is to steer the chemist via simple theoretical and similar technical points of DFT at an easy-to-understand theoretical point. They be successful admirably."
P. C. H. Mitchell, Appl. Organomet. Chem.

"The authors have performed a good carrier to the chemical group. [...] A Chemist's advisor to Density practical conception is precisely what the name indicates. it's going to be a useful resource of perception and data for lots of chemists utilizing DFT ways to resolve chemical problems."
M. Kaupp, Angew. Chem.

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Extra info for A Chemist's Guide to Density Functional Theory, Second Edition

Example text

At large distances the Coulomb hole is negative at the right proton and adds to the Fermi hole, while at the left proton the Coulomb hole is positive and exactly cancels the Fermi hole. The result is a total hole that removes exactly one electron from the right proton as it should in order to yield two undisturbed hydrogen atoms in the dissociation limit. An important observation here is that neither of 27 2 Electron Density and Hole Functions e e e e e e e e e Total Hole = Coulomb Hole + Fermi Hole the two individual components of the total hole is anywhere close to a reasonable representation of the EXC total hole.

Thus, the electron density already provides all the ingredients that we identified as being necessary for setting up the system specific Hamiltonian and it seems at least very plausible H that in fact ρ( r ) suffices for a complete determination of all molecular properties (of course, this does not relieve us from the task of actually solving the corresponding Schrödinger equation and all the difficulties related to this). As noted by Handy, 1994, these very simple and beautifully intuitive arguments in favor of density functional theory are attributed to E.

Only if the Fermi and Coulomb holes are combined, the correct shape emerges. 6 A Figure 2-2. Fermi, Coulomb and the resulting total exchange-correlation holes for H2 at three different internuclear distances; the position of the probe electron is marked with an arrow (adapted from Baerends and Gritsenko, J. Phys. Chem. A, 101, 5390 (1997), with permission by the American Chemical Society). 28 A Chemist’s Guide to Density Functional Theory. Second Edition Wolfram Koch, Max C. Holthausen Copyright © 2001 Wiley-VCH Verlag GmbH ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic) 3 The Electron Density as the Basic Variable: Early Attempts In this section we will approach the question which is at the very heart of density functional theory: can we possibly replace the complicated N-electron wave function with its dependence on 3N spatial plus N spin variables by a simpler quantity, such as the electron density?

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