Density-Functional Theory of Atoms and Molecules

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.


Author: Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA
Published: 05/26/1994
Pages: 352
Binding Type: Paperback
Weight: 1.14lbs
Size: 9.02h x 6.04w x 0.88d
ISBN: 9780195092769

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