Record Nr.

UNINA9910451004703321

Autore

Parr Robert G. <1921->

Titolo

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

Pubbl/distr/stampa


Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989
©1989

ISBN

0-19-756070-9

0-19-987872-2

9786610527700

0-19-535773-6

1-4294-0606-2

Descrizione fisica

1 online resource (ix,333p. ) : ill

Collana

International Series of Monographs on Chemistry ; ; 16

Disciplina

530.4/1

Soggetti

Electronic structure

Density functionals

Quantum theory

Quantum chemistry

Electronic books.

Lingua di pubblicazione

Inglese

Formato

Materiale a stampa

Livello bibliografico

Monografia

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.