Density-functional theory of atoms and molecules

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Medicine
Density-functional theory of atoms and...

Density-functional theory of atoms and molecules

Name: Density-functional theory of atoms and molecules
ISBN: 9781429406062

Robert G. Parr, Yang Weitao

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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.

Категории:

Medicine

Год:

1994

Издательство:

Oxford University Press; Clarendon Press

Язык:

english

Страницы:

336

ISBN 10:

1429406062