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Density-Functional Theory of Atoms and Molecules / Edition 1
     

Density-Functional Theory of Atoms and Molecules / Edition 1

by Robert G. Parr, Yang Weitao, Yang Weitao
 

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ISBN-10: 0195092767

ISBN-13: 9780195092769

Pub. Date: 05/28/1994

Publisher: Oxford University Press, USA

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

Overview

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.

Product Details

ISBN-13:
9780195092769
Publisher:
Oxford University Press, USA
Publication date:
05/28/1994
Series:
International Series of Monographs on Chemistry Series , #16
Edition description:
Reprint
Pages:
352
Product dimensions:
9.20(w) x 6.20(h) x 0.80(d)

Table of Contents

1. Elementary Wave Mechanics
2. Density Matrices
3. Density-Functional Theory
4. The Chemical Potential
5. Chemical Potential Derivatives
6. Thomas-Fermi and Related Models
7. The Kohn-Sham Method: Basic Principles
8. The Kohn-Sham Method: Elaboration
9. Extensions
10. Aspects of Atoms and Molecules
11. Miscellany

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