Density-Functional Theory of Atoms and Molecules

Zusatztext In the book, Parr summarizes, in a rigorous and fairly mathematical way, the basic theorems related to the density-functional method. Much emphasis is placed on a thorough review of the work done by his own students.. . . Basic principles are emphasized and explained in elegant mathematical detail. Various approximations of the exchange and correlation potential are carefully examined. The book provides the essential perspective and background needed by an investigator who wants to continue to progress in the field. Klappentext 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. Zusammenfassung Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry. 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 ...

Product details

• Authors: Robert G. Parr, Robert G. (William R. Kenan Jr Professor of Parr, Robert G. Yang Weitao Parr, Parr Robert G., Weitao Yang, Yang Weitao
• Publisher: Oxford University Press
• Languages: English
• Product format: Paperback / Softback
• Released: 05.01.1995
• EAN: 9780195092769
• ISBN: 978-0-19-509276-9
• No. of pages: 342
• Series: International Series of Monographs on Chemistry; International Series of Monographs on Chemistry; International Monographs on Ch
• Subjects: Natural sciences, medicine, IT, technology > Physics, astronomy > Atomic physics, nuclear physics; Non-fiction book > Nature, technology > Astronomy: general, reference works; SCIENCE / Physics / Atomic & Molecular, SCIENCE / Chemistry / Physical & Theoretical, Atomic & molecular physics, Quantum & theoretical chemistry, Atomic and Molecular Physics, Quantum and theoretical chemistry