Density-Functional Theory of Atoms and Molecules

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Biological Sciences, Molecular Physics
Cover of the book Density-Functional Theory of Atoms and Molecules by Robert G. Parr, Yang Weitao, Oxford University Press
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Author: Robert G. Parr, Yang Weitao ISBN: 9780199878727
Publisher: Oxford University Press Publication: April 13, 1989
Imprint: Oxford University Press Language: English
Author: Robert G. Parr, Yang Weitao
ISBN: 9780199878727
Publisher: Oxford University Press
Publication: April 13, 1989
Imprint: Oxford University Press
Language: English

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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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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