Density-Functional Theory of Atoms and Molecules

✍ Scribed by Parr, Robert G.;Weitao, Robert G. Yang

• Publisher: Oxford University Press
• Year: 1995
• Tongue: English
• Leaves: 344
• Category: Library

✦ Synopsis

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.;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.

✦ Table of 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.

✦ Subjects

Atomic Physics;Physical Sciences & Mathematics;Physics;Quantum chemistry;Quantum theory;Density functionals;Electronic structure;Electronic books