Density-Functional Theory of Atoms and Molecules

Paperback | June 1, 1992

byRobert G. ParrEditorYang Weitao

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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 anunderstanding 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 severalappendices 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 anunderstanding of the concepts of electronegativity, har...

Robert G. Parr and Yang Weitao are both at University of North Carolina at Chapel Hill.

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Format:PaperbackDimensions:352 pages, 6.18 × 9.21 × 0.79 inPublished:June 1, 1992Publisher:Oxford University Press

The following ISBNs are associated with this title:

ISBN - 10:0195092767

ISBN - 13:9780195092769

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Table of Contents

1. Elementary Wave Mechanics2. Density Matrices3. Density-Functional Theory4. The Chemical Potential5. Chemical Potential Derivatives6. Thomas-Fermi and Related Models7. The Kohn-Sham Method: Basic Principles8. The Kohn-Sham Method: Elaboration9. Extensions10. Aspects of Atoms and Molecules11. Miscellany

Editorial Reviews

"In the book, Parr summarizes, in a rigorous and fairly mathematical way, the basic theorems related to the density-functional method. Much emphasis is placed on a thorough review of the work done by his own students.. . . Basic principles are emphasized and explained in elegant mathematicaldetail. Various approximations of the exchange and correlation potential are carefully examined. The book provides the essential perspective and background needed by an investigator who wants to continue to progress in the field." --American Scientist