Density-Functional Theory of Atoms and Molecules
Robert G. Parr (William R. Kenan Jr Professor of Theoretical Chemistry),Yang Weitao (Postdoctoral Fellow, Postdoctoral Fellow, both at University of North Carolina at Chapel Hill)
Density-Functional Theory of Atoms and Molecules
Robert G. Parr (William R. Kenan Jr Professor of Theoretical Chemistry),Yang Weitao (Postdoctoral Fellow, Postdoctoral Fellow, both at University of North Carolina at Chapel Hill)
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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