Density-Functional Theory of Atoms and Molecules
Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Biological Sciences, Molecular Physics
| Author: | Robert G. Parr, Yang Weitao | ISBN: | 9780199878727 |
| Publisher: | Oxford University Press | Publication: | April 13, 1989 |
| Imprint: | Oxford University Press | Language: | English |
| Author: | Robert G. Parr, Yang Weitao |
| ISBN: | 9780199878727 |
| Publisher: | Oxford University Press |
| Publication: | April 13, 1989 |
| Imprint: | Oxford University Press |
| Language: | English |
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.
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.
