A Chemist's Guide to Density Functional Theory, 2nd Edition by Wolfram Koch

By Wolfram Koch

"Chemists acquainted with traditional quantum mechanics will applaud and profit vastly from this fairly instructive, thorough and obviously written exposition of density sensible concept: its foundation, thoughts, phrases, implementation, and function in diversified purposes. clients of DFT for constitution, strength, and molecular estate computations, in addition to response mechanism reports, are guided to the optimal offerings of the best equipment. good done!"
Paul von Ragu? Schleyer

"A conspicuous gap within the computational chemist's library is well stuffed via this publication, which supplies a wide-ranging and pragmatic view of the subject.[...It] should still justifiably develop into the favourite textual content at the topic for practioneers who goal to take advantage of DFT to resolve chemical problems."
J. F. Stanton, J. Am. Chem. Soc.

"The authors' objective 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 great carrier to the chemical neighborhood. [...] A Chemist's consultant to Density useful concept is strictly what the identify indicates. it's going to be a useful resource of perception and data for lots of chemists utilizing DFT techniques to unravel chemical problems."
M. Kaupp, Angew. Chem.

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Extra resources for A Chemist's Guide to Density Functional Theory, 2nd Edition

Sample text

It is related to the fact that in certain circumstances the ground state Slater determinant is not a good approximation to the true ground state, because there are other Slater determinants with comparable energies. A typical example is provided by one of the famous laboratories of quantum chemistry, the H2 molecule. At the equilibrium distance the RHF scheme provides a good approximation to the H2 molecule. 04 Eh. 25 Eh as evident from Figure 1-1, which displays the computed (RHF and UHF) as well as the exact potential curves for the ground state of the hydrogen molecule.

Second, this functional attains its minimum value with respect to all allowed densities if and only if the input density is the true ground state density, i.

1 The Electron Density The probability interpretation from equation (1-7) of the wave function leads directly to the r central quantity of this book, the electron density ρ( r ) . It is defined as the following multiple integral over the spin coordinates of all electrons and over all but one of the spatial variables 2 r r r r r r ρ( H ) = N ∫ L∫ Ψ (x1 , x 2 ,K , x N ) ds1dx2 K dx N . (2-1) r the probability of finding any of the N electrons within the volume eleρ( r ) determines r ment d r1 but with arbitrary spin while the other N-1 electrons have arbitrary positions and r spin in the state represented by Ψ.

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