Density-Functional Theory of Atoms and Molecules

Erscheinungsjahr 1994
ISBN: 978-0-19-509276-9
Verlag: Oxford University Press

Buch, Englisch, 352 Seiten, Print PDF, Format (B × H): 152 mm x 229 mm, Gewicht: 559 g

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.

Autoren/Hrsg.

Parr, Robert G.

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik

Inhaltsverzeichnis

- 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