Density-Functional Theory of Atoms and Molecules (International Series of Monographs on Chemistry, No. 16) (International Series of Monographs on Chemistry, 16)

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. This text 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 volume is intended for physicists, chemists, and advanced students in chemistry 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. Robert G. Parr And Weitao Yang. Includes Bibliographical References And Index. 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. The fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules are covered in this book. It provides an understanding of the concepts of electronegativity, hardness and softness and chemical reactivity. The principles of density-functional theory are conveniently expounded by making reference to conventional wave-function theory.