Density-Functional Theory of Atoms and Molecules [Paperback]

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.

1. Elementary Wave Mechanics
2. Density Matrices
3. Density-Functional Theory
4. The Chemical Potential
5. Chemical Potential Derivatives
6. Thomas-Fermi and Related Models
7. The Kohn-Sham Method: Basic Principles
8. The Kohn-Sham Method: Elaboration
9. Extensions
10. Aspects of Atoms and Molecules
11. Miscellany

The theory of atoms, molecules and solids is largely dependent on good approximate solutions to appropriate quantum mechanical many-electron systems. Thus the appearance in recent years, of a new practical way to generate such solutions has met with considerable interest. The method is the density-functional method (DFT) in the local density approximation (LDA). . . . R.G. Parr and W. Yang are experienced professionals in this area . . . Their book is a thorough and solid introduction to the DFT. . . . I found the book well written, accurate and helpful. I recommend it. --AnnualNuclear Energy

Gives an excellent summary of the foundations and, much more briefly, of some of the applications of this electron density theory . . . . well written and important book. --The Times Higher Education Supplement

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