Density-Functional Theory of Atoms and Molecules

Häftad, Engelska, 1995

Del 16 i serien International Series of Monographs on Chemistry

2 454 kr

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Beskrivning

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. The book is intended for physicists, chemists, and advanced students in chemistry.

Produktinformation

Utgivningsdatum:1995-01-05
Mått:153 x 229 x 22 mm
Vikt:517 g
Format:Häftad
Språk:Engelska
Serie:International Series of Monographs on Chemistry
Antal sidor:352
Förlag:OUP USA
ISBN:9780195092769

Utforska kategorier

Fysikalisk kemi inom Naturvetenskap och teknik
Fysik inom Naturvetenskap och teknik

Recensioner i media

The theory of atoms, molecules and solids is largely dependent on good approximate solutions to appropriate quantum mechanical many-electron systems. Thus the appearance in recent years, of a new practical way to generate such solutions has met with considerable interest. The method is the density-functional method (DFT) in the local density approximation (LDA). . . . R.G. Parr and W. Yang are experienced professionals in this area . . . Their book is a thorough and solid introduction to the DFT. . . . I found the book well written, accurate and helpful. I recommend it.

Innehållsförteckning

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