Density-functional theory of atoms and molecules

Robert G. Parr and Weitao Yang

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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[目次]

  • 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

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この本の情報

書名 Density-functional theory of atoms and molecules
著作者等 Parr, Robert G
Yang, Weitao
シリーズ名 Oxford science publications
International series of monographs on chemistry
出版元 Oxford University Press;Clarendon Press
刊行年月 1994, c1989
ページ数 ix, 333 p.
大きさ 24 cm
ISBN 0195092767
NCID BA26655803
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言語 英語
出版国 アメリカ合衆国
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