Description
Oxford Density-Functional Theory of Atoms and Molecules 1995 Edition by Robert G. Parr, Yang Weitao
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 arepresented, 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 inchemistry. Table of contents : - 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