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Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules

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Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules
Oxford University Press, 1989. - 333 pp.
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Contents:
Elementary Wave Mechanics.
Density Matrices.
Density-Functional Theory.
The Chemical Potential.
Chemical Potential Derivatives.
Thomas-Fermi and Related Models.
The Kohn-Sham Method: Basic Principles.
The Kohn-Sham Method: Elaboration.
Extensions.
Aspects of Atoms and Molecules.
Miscellany.
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