Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang.

By:

Parr, Robert G, 1921-2017

Contributor(s):

Yang, Weitao

Material type: Text

TextSeries: International series of monographs on chemistry ; 16.Publication details: New York : Oxford University Press ; Oxford [England] : Clarendon Press, 1989.Description: 1 online resource (ix, 333 pages) : illustrationsContent type:

text

Media type:

computer

Carrier type:

online resource

ISBN:

0195092767
9780195092769
0195042794
9780195042795
1429406062
9781429406062
0199878722
9780199878727
9786610527700
6610527709
0195357736
9780195357738
0197560709
9780197560709

Subject(s): Genre/Form:

Additional physical formats: Print version:: Density-functional theory of atoms and molecules.DDC classification:

530.4/1 22

LOC classification:

QC176.8.E4 P37 1989eb

Other classification:

33.71
35.11
UL 2000
UM 1200
VE 5650
CHE 150f

Online resources:

Click here to access online

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.

Summary: 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.

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Includes bibliographical references (pages 285-317 and indexes).

Print version record.

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.

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