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Density-Functional Theory of Atoms and Molecules.

Author: Robert G Parr; Weitao Yang
Publisher: New York : Oxford University Press, 1995.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
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.
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Details

Genre/Form: Electronic books
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Robert G Parr; Weitao Yang
ISBN: 9780198021261 0198021267 9780195092769 0195092767 1280527706 9781280527708
Language Note: English.
OCLC Number: 476006840
Description: 1 online resource (344 pages)
Contents: Contents; 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; Appendix A: Functionals; Appendix B: Convex functions and functionals; Appendix C: Second quantization for fermions; Appendix D: The Wigner distribution function and the h semiclassical expansion; Appendix E: The uniform electron gas.

Abstract:

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  Read more...
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In the book, Parr summarizes, in a rigorous and fairly mathematical way, the basic theorems related to the density-functional method. Much emphasis is placed on a thorough review of the work done by Read more...

 
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