Density-functional theory of atoms and molecules /
Parr, Robert G., 1921-2017.
Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang. - New York : Oxford [England] : Oxford University Press ; Clarendon Press, 1989. - 1 online resource (ix, 333 pages) : illustrations. - International series of monographs on chemistry ; 16 . - International series of monographs on chemistry ; 16. .
Includes bibliographical references (pages 285-317 and indexes).
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.
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.
0195092767 9780195092769 0195042794 (alk. paper) 9780195042795 (alk. paper) 1429406062 (electronic bk.) 9781429406062 (electronic bk.) 0199878722 9780199878727 9786610527700 6610527709 0195357736 9780195357738 0197560709 9780197560709
Electronic structure.
Density functionals.
Quantum theory.
Quantum chemistry.
Quantum Theory
Structure électronique.
Fonctionnelles densité.
Théorie quantique.
Chimie quantique.
SCIENCE--Physics--Condensed Matter.
Density functionals.
Electronic structure.
Quantum chemistry.
Quantum theory.
Atom
Dichtefunktional
Dichtefunktionalformalismus
Elektronenstruktur
Molekül
Quantenchemie
Quantentheorie
Atomen.
Moleculen.
Elektronenstructuur.
Elektronendichtheid.
Structure électronique.
Chimie quantique.
Théorie quantique.
Chemistry Quantum theory
Electronic book.
Electronic books.
QC176.8.E4 / P37 1989eb
530.4/1
Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang. - New York : Oxford [England] : Oxford University Press ; Clarendon Press, 1989. - 1 online resource (ix, 333 pages) : illustrations. - International series of monographs on chemistry ; 16 . - International series of monographs on chemistry ; 16. .
Includes bibliographical references (pages 285-317 and indexes).
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.
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.
0195092767 9780195092769 0195042794 (alk. paper) 9780195042795 (alk. paper) 1429406062 (electronic bk.) 9781429406062 (electronic bk.) 0199878722 9780199878727 9786610527700 6610527709 0195357736 9780195357738 0197560709 9780197560709
Electronic structure.
Density functionals.
Quantum theory.
Quantum chemistry.
Quantum Theory
Structure électronique.
Fonctionnelles densité.
Théorie quantique.
Chimie quantique.
SCIENCE--Physics--Condensed Matter.
Density functionals.
Electronic structure.
Quantum chemistry.
Quantum theory.
Atom
Dichtefunktional
Dichtefunktionalformalismus
Elektronenstruktur
Molekül
Quantenchemie
Quantentheorie
Atomen.
Moleculen.
Elektronenstructuur.
Elektronendichtheid.
Structure électronique.
Chimie quantique.
Théorie quantique.
Chemistry Quantum theory
Electronic book.
Electronic books.
QC176.8.E4 / P37 1989eb
530.4/1