UID:
almafu_9958130427402883
Format:
1 online resource (419 p.)
ISBN:
1-281-73913-8
,
9786611739133
,
0-08-058246-X
Series Statement:
Advances in quantum chemistry ; v. 21
Content:
ADVANCES IN QUANTUM CHEMISTRY VOL 21
Note:
Description based upon print version of record.
,
Front Cover; Advances in Quantum Chemistry, Volume21; Copyright Page; Contents; Contributors; Introduction; Chapter 1. The Beginnings and Some Thoughts on the Future; 1. Introduction; 2. How it Began; 3. Improving Thomas-Fermi; 4. And Why Not the HarteEquations?; 5. Practical Approximations; 6. Looking Ahead; Acknowledgements; References; Chapter 2. Density and Density Matrices in Density Functional Theory; 1. Introduction; 2. Basis Sets and Models; 3 Matrix and Density Spaces; 4. Energy Contributions; 5. Conclusions; Acknowledgement; References
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Chapter 3. Density Matrix Foundations of Density Functional Theory: The Importance of Pure-State N-Representability in the Derivation of Extended Kohn-Sham Equations1. Introduction; 2. the Hohenberg-Kohn Theorems and the Two-step Variational Procedure; 3. Built-In, Pure-State N-Representability Conditions for D1(1,1'); 4. Connection with the Kohn-Sham Equations; 5. Multiconfiguration, Stationary States, Calculations and Third Theorem in Density Functional Theory; 6. Example: Real and Configuration Space Wave Functions of f Electrons in Condensed Matter; Acknowledgements; References
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Chapter 4. Constrained-Search Formulation and Recent Coordinate Scaling in Density-Functional Theory1. Introduction; 2. Simplified and Generalized Proofs of Hohenberg-Kohn Theorems A and B for Ground States; 3. Partitioning of F[n]; 4. Bound for Density-Functional Exchange; 5. Coordinate Scaling Theorem; 6. Formulas for Ground-State Energies from Experimental Densities; 7. Ex from Vx; 8. Orbital-Generated Kohn-Sham Exchange- Correlation Potential; 9. Future Considerations: Coordinate Scaling Equality Requirements for the Correlation Hole; References
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Chapter 5. Density-Functional Theory of the Band Gap1. Introduction; 2. The Connections Between Quasiparticle Energies and DF Theory; 3. Calculational Details; 4. Results; 5. Conclusions; References; Chapter 6. Size-Consistency, Self-Interaction Correction, and Derivative Discontinuity in Density Functional Theory; 1. Introduction; 2. Hohenberg-Kohn-Sham Theory; 3. Self-Interaction-Correction; 4. Derivative Discontinuity; 5. Summary of Implications; Acknowledgements; References; Chapter 7. Density Functional Treatment of Excited States; 1. Introduction
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2. Rayleigh-Ritz Principle for Excited States3. Density Functional Formalism; 4. The Quasi-Local-Density Approximation; 5. Numerical Results for the He Atom; 6. Conclusions; Acknowledgements; References; Chapter 8. Self-Energy Approach to Quasiparticle Energies Using a Density Functional Treatment of Dielectric Screening; 1. Introduction; 2. The Self-Energy Approach; 3. Applications; 4. Concluding Remarks; Acknowledgements; References; Chapter 9. Response Functions and Nonlocal Approximations; 1. Introduction; 2. Density Functional Theory and Linear Response
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3. The Local Density Approximation and Beyond
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English
Additional Edition:
ISBN 0-12-034821-7
Language:
English
