Density-Functional Theory of Atoms and Molecules

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Oxford University Press, Apr 13, 1989 - Science - 352 pages
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.

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Elementary wave mechanics
Density matrices
Densityfunctional theory
The chemical potential
Chemical potential derivatives
ThomasFermi and related models
Basic principles

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