Density-Functional Theory of Atoms and Molecules

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Oxford University Press, USA, May 26, 1994 - Science - 333 pages
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.

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Contents

1 Elementary wave mechanics
3
2 Density matrices
20
3 Densityfunctional theory
47
4 The chemical potential
70
5 Chemical potential derivatives
87
6 ThomasFermi and related models
105
Basic principles
142
Elaboration
169
Functionals
246
Convex functions and functionals
255
Second quantization for fermions
259
The Wigner distribution function and the h semiclassical expansion
265
The uniform electron gas
271
Tables of values of electronegativities and hardnesses
276
The review literature of densityfunctional theory
281
Bibliography
285

9 Extensions
201
10 Aspects of atoms and molecules
218
11 Miscellany
237

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About the author (1994)

Robert G. Parr and Yang Weitao are both at University of North Carolina at Chapel Hill.

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