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Reduced Density Matrices in Quantum Chemistry is from a special topics course of the author to graduate students at the Ohio State University. The focus of the book is on the structure of the density matrix as reference to the electronic structure of atoms and molecules. Chapters 1 and 2 discuss and differentiate in detail the ensemble density matrix and reduced density matrices. Ensemble density matrix is discussed in the context of different states, while the energy expressions of reduced density matrices are highlighted together with some examples. Chapter 3 accordingly follows through with a description of the properties of reduced density matrices. The succeeding chapters focus on the first-order and second-order reduced density matrices in terms of their analytic and physical properties. The final chapter discusses and interprets the two-body density matrix. The book is intended for graduate students and researchers in the study of quantum chemistry.
1. Ensemble Density Matrix
A. Pure State Formalism
B. Mixed States
2. Reduced Density Matrices
A. Energy Expressions
B. Elementary Examples
3. Properties of Reduced Density Matrices
A. Least Squares Approximation to the Density Matrix
B. Least Squares Approximation to the Wavefunction
C. Comments on the Natural Expansion
4. Analytic Properties of the First-Order Reduced Density Matrix
A. Spin Structure of ρ1
B. Symmetry Properties of ρ1
C. Cusp Conditions on ρ1
D. Hellman-Feynman Conditions
E. Other Properties
G. Asymptotic Behavior
5. Physical Properties of the First-Order Reduced Density Matrix
A. Population Analysis
B. Perturbation Theory
C. Natural Orbitals for Two-Electron Systems
D. Natural Orbitals for Several-Electron Systems
E. Density Functionals
6. Analytic Properties of the Second-Order Reduced Density Matrix
A. Spin Structure of ρ2
B. Symmetry Properties of ρ2
C. Cusp Conditions on ρ2
7. Physical Interpretation of the Two-Body Density Matrix
A. Bopp Approximation
B. Direct Calculation of the Density
- No. of pages:
- © Academic Press 1976
- 28th January 1976
- Academic Press
- eBook ISBN:
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