Density-functional Theory of Atoms and Molecules

Density-functional Theory of Atoms and Molecules

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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. 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 elemental quantum more

Product details

  • Hardback | 342 pages
  • 163.58 x 242.82 x 27.18mm | 766.57g
  • Oxford University Press Inc
  • New York, United States
  • English
  • 17 line drawings
  • 0195042794
  • 9780195042795

Table of contents

Elementary wave mechanics; density matrices; density-functional theory; the chemical potential; chemical potential derivatives; Thomas-Fermi and related models; the Kohn-Sham method - basic principles and elaboration; extensions; aspects of atoms and molecules; functionals; convex functions and functionals; second quantization for fermions; the uniform electron gas; tables of values of electronegativities and hardness; the review literature of density-functional more

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