Verfügbarkeit: Density-functional theory of atoms and molecules /

Density-functional theory of atoms and molecules /:

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 t...

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Bibliographische Detailangaben
1. Verfasser:	Parr, Robert G., 1921-2017
Weitere Verfasser:	Yang, Weitao
Format:	Elektronisch E-Book
Sprache:	English
Veröffentlicht:	New York : Oxford [England] : Oxford University Press ; Clarendon Press, 1989.
Schriftenreihe:	International series of monographs on chemistry ; 16.
Schlagworte:	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. Chemistry > Quantum theory Electronic books.
Online-Zugang:	DE-862 DE-863
Zusammenfassung:	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.
Beschreibung:	1 online resource (ix, 333 pages) : illustrations.
Bibliographie:	Includes bibliographical references (pages 285-317 and indexes).
ISBN:	0195092767 9780195092769 0195042794 9780195042795 1429406062 9781429406062 0199878722 9780199878727 9786610527700 6610527709 0195357736 9780195357738 0197560709 9780197560709

Internformat

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520			\|a 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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650		0	\|a Density functionals. \|0 http://id.loc.gov/authorities/subjects/sh85036851
650		0	\|a Quantum theory. \|0 http://id.loc.gov/authorities/subjects/sh85109469
650		0	\|a Quantum chemistry. \|0 http://id.loc.gov/authorities/subjects/sh85109456
650		2	\|a Quantum Theory \|0 https://id.nlm.nih.gov/mesh/D011789
650		6	\|a Structure électronique.
650		6	\|a Fonctionnelles densité.
650		6	\|a Théorie quantique.
650		6	\|a Chimie quantique.
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650		7	\|a Quantenchemie \|2 gnd \|0 http://d-nb.info/gnd/4047979-1
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author	Parr, Robert G., 1921-2017
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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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discipline	Chemie / Pharmazie Physik Chemie
format	Electronic eBook
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genre_facet	Electronic books.
id	ZDB-4-EBA-ocn226376738
illustrated	Illustrated
indexdate	2025-04-11T08:36:03Z
institution	BVB
isbn	0195092767 9780195092769 0195042794 9780195042795 1429406062 9781429406062 0199878722 9780199878727 9786610527700 6610527709 0195357736 9780195357738 0197560709 9780197560709
language	English
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publishDate	1989
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publisher	Oxford University Press ; Clarendon Press,
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series	International series of monographs on chemistry ;
series2	International series of monographs on chemistry ;
spelling	Parr, Robert G., 1921-2017. https://id.oclc.org/worldcat/entity/E39PBJvH8yPGQtGddr3D97kkXd Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang. New York : Oxford University Press ; Oxford [England] : Clarendon Press, 1989. 1 online resource (ix, 333 pages) : illustrations. text txt rdacontent computer c rdamedia online resource cr rdacarrier data file rda International series of monographs on chemistry ; 16 Includes bibliographical references (pages 285-317 and indexes). Print version record. 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. Electronic structure. http://id.loc.gov/authorities/subjects/sh85042372 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Quantum theory. http://id.loc.gov/authorities/subjects/sh85109469 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Quantum Theory https://id.nlm.nih.gov/mesh/D011789 Structure électronique. Fonctionnelles densité. Théorie quantique. Chimie quantique. SCIENCE Physics Condensed Matter. bisacsh Density functionals fast Electronic structure fast Quantum chemistry fast Quantum theory fast Atom gnd http://d-nb.info/gnd/4003412-4 Dichtefunktional gnd http://d-nb.info/gnd/4299394-5 Dichtefunktionalformalismus gnd http://d-nb.info/gnd/4258514-4 Elektronenstruktur gnd http://d-nb.info/gnd/4129531-6 Molekül gnd http://d-nb.info/gnd/4039972-2 Quantenchemie gnd http://d-nb.info/gnd/4047979-1 Quantentheorie gnd http://d-nb.info/gnd/4047992-4 Atomen. gtt Moleculen. gtt Elektronenstructuur. gtt Elektronendichtheid. gtt Structure électronique. ram Chimie quantique. ram Théorie quantique. ram Chemistry Quantum theory Electronic books. Yang, Weitao. has work: Density-functional theory of atoms and molecules (Text) https://id.oclc.org/worldcat/entity/E39PCFM74GP8cTfwXVtqjF6hBK https://id.oclc.org/worldcat/ontology/hasWork Print version: Parr, Robert G., 1921- Density-functional theory of atoms and molecules. New York : Oxford University Press ; Oxford [England] : Clarendon Press, 1989 (DLC) 88025157 International series of monographs on chemistry ; 16. http://id.loc.gov/authorities/names/n42013595
spellingShingle	Parr, Robert G., 1921-2017 Density-functional theory of atoms and molecules / International series of monographs on chemistry ; 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. Electronic structure. http://id.loc.gov/authorities/subjects/sh85042372 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Quantum theory. http://id.loc.gov/authorities/subjects/sh85109469 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Quantum Theory https://id.nlm.nih.gov/mesh/D011789 Structure électronique. Fonctionnelles densité. Théorie quantique. Chimie quantique. SCIENCE Physics Condensed Matter. bisacsh Density functionals fast Electronic structure fast Quantum chemistry fast Quantum theory fast Atom gnd http://d-nb.info/gnd/4003412-4 Dichtefunktional gnd http://d-nb.info/gnd/4299394-5 Dichtefunktionalformalismus gnd http://d-nb.info/gnd/4258514-4 Elektronenstruktur gnd http://d-nb.info/gnd/4129531-6 Molekül gnd http://d-nb.info/gnd/4039972-2 Quantenchemie gnd http://d-nb.info/gnd/4047979-1 Quantentheorie gnd http://d-nb.info/gnd/4047992-4 Atomen. gtt Moleculen. gtt Elektronenstructuur. gtt Elektronendichtheid. gtt Structure électronique. ram Chimie quantique. ram Théorie quantique. ram
subject_GND	http://id.loc.gov/authorities/subjects/sh85042372 http://id.loc.gov/authorities/subjects/sh85036851 http://id.loc.gov/authorities/subjects/sh85109469 http://id.loc.gov/authorities/subjects/sh85109456 https://id.nlm.nih.gov/mesh/D011789 http://d-nb.info/gnd/4003412-4 http://d-nb.info/gnd/4299394-5 http://d-nb.info/gnd/4258514-4 http://d-nb.info/gnd/4129531-6 http://d-nb.info/gnd/4039972-2 http://d-nb.info/gnd/4047979-1 http://d-nb.info/gnd/4047992-4
title	Density-functional theory of atoms and molecules /
title_auth	Density-functional theory of atoms and molecules /
title_exact_search	Density-functional theory of atoms and molecules /
title_full	Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang.
title_fullStr	Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang.
title_full_unstemmed	Density-functional theory of atoms and molecules / Robert G. Parr and Weitao Yang.
title_short	Density-functional theory of atoms and molecules /
title_sort	density functional theory of atoms and molecules
topic	Electronic structure. http://id.loc.gov/authorities/subjects/sh85042372 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Quantum theory. http://id.loc.gov/authorities/subjects/sh85109469 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Quantum Theory https://id.nlm.nih.gov/mesh/D011789 Structure électronique. Fonctionnelles densité. Théorie quantique. Chimie quantique. SCIENCE Physics Condensed Matter. bisacsh Density functionals fast Electronic structure fast Quantum chemistry fast Quantum theory fast Atom gnd http://d-nb.info/gnd/4003412-4 Dichtefunktional gnd http://d-nb.info/gnd/4299394-5 Dichtefunktionalformalismus gnd http://d-nb.info/gnd/4258514-4 Elektronenstruktur gnd http://d-nb.info/gnd/4129531-6 Molekül gnd http://d-nb.info/gnd/4039972-2 Quantenchemie gnd http://d-nb.info/gnd/4047979-1 Quantentheorie gnd http://d-nb.info/gnd/4047992-4 Atomen. gtt Moleculen. gtt Elektronenstructuur. gtt Elektronendichtheid. gtt Structure électronique. ram Chimie quantique. ram Théorie quantique. ram
topic_facet	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. Electronic books.
work_keys_str_mv	AT parrrobertg densityfunctionaltheoryofatomsandmolecules AT yangweitao densityfunctionaltheoryofatomsandmolecules

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