TY  - BOOK
AU  - Parr,Robert G.
AU  - 
AU  - Yang,Weitao
TI  - Density-functional theory of atoms and molecules
T2  - International series of monographs on chemistry
SN  - 9780195092769
U1  - 530.41 19
PY  - 1989///
CY  - New York, Oxford, Oxford
PB  - Oxford University Press, Clarendon Press
KW  - Density functionals
KW  - Electronic structure
KW  - Quantum chemistry
KW  - Quantum theory
N1  - 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.; Includes bibliography (p. 285-317) and indexes; 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
ER  -