Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang
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| Autore: |
Parr Robert G. <1921->
|
| Titolo: |
Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang
|
| Pubblicazione: | Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 |
| ©1989 | |
| Descrizione fisica: | 1 online resource (ix,333p. ) : ill |
| Disciplina: | 530.4/1 |
| Soggetto topico: | Electronic structure |
| Density functionals | |
| Quantum theory | |
| Quantum chemistry | |
| Persona (resp. second.): | YangWeitao |
| Note generali: | Previously issued in print: 1989. |
| Nota di bibliografia: | Includes bibliographical references and indexes. |
| Nota di contenuto: | 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental 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; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory |
| Sommario/riassunto: | This text 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 volume is intended for physicists, chemists, and advanced students in chemistry. |
| Titolo autorizzato: | Density-functional theory of atoms and molecules |
| ISBN: | 0-19-756070-9 |
| 0-19-987872-2 | |
| 9786610527700 | |
| 0-19-535773-6 | |
| 1-4294-0606-2 | |
| Formato: | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione: | Inglese |
| Record Nr.: | 9910785086803321 |
| Lo trovi qui: | Univ. Federico II |
| Opac: | Controlla la disponibilità qui |
Serie:
International series of monographs on chemistry ; ; 16.