Advances in Quantum Chemistry

Name: Advances in Quantum Chemistry
Brand: Academic Press
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Academic Press

Published on 25. October 1990

404 pages

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978-0-08-058246-7 (ISBN)

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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
Chapter 3. Density Matrix Foundations of Density Functional Theory: The Importance of Pure-State N-Representability in the Derivation of Extended Kohn-Sham Equations
1. 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
Chapter 4. Constrained-Search Formulation and Recent Coordinate Scaling in Density-Functional Theory
1. 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
Chapter 5. Density-Functional Theory of the Band Gap
1. 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
2. Rayleigh-Ritz Principle for Excited States
3. 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
3. The Local Density Approximation and Beyond
4. The q Dependence of Kxc(q)
5. Long-Range Anomalies for Exchange and Correlation Separately
6. Conclusions and Implications for the Development of Nonlocal Functionals
Acknowledgements
References
Chapter 10. Density-Gradient Expansions
References
Chapter 11. Magnetic Fields and Density Functional Theory
I . Introduction
2. Basic Variables and Theorems
3. Self-consistent Equations
4. Gauge-Invariance
5. Local Density Approximation
6. Current- and Spin-Density Functional Theory
7. Summary and Open Questions
References
Chapter 12. Time-Dependent Density Functional Theory
1. Introduction
2. Formal Framework
3. Frequency-Dependent Linear Response
Acknowledgements
References
Chapter 13. Integral Formulation of Density Functional Theory
1. Electron Density as the Basic Variable
2. The Integral Formulation
3. Significance and Present Limitations
Acknowledgements
References
Chapter 14. Density Functional Reformulation of Molecular Orbital Theories
I . Introduction
2. Molecular Orbital Theories
3. Construction of One-Particle Wavefunctions
4. Density Driven Self-Consistent Field Theory: Formalism
5. Density Driven Self-consistent Field Theory: Discussion
6. Conclusions
Acknowledgements
References
Chapter 15. The Gaussian-Type Orbitals Density Functional Approach to Finite Systems
1. Introduction
2. Fitting the Coulomb Potential
3. The Grid Problem
4. Stationary Method with Analytic Gradients
5. SCF Convergence and FON
6. Application: Chemisorption on Nickel Surfaces
7. Conclusions
Acknowledgement
References
Chapter 16. Local Density Functional Theories of Ionic and Molecular Solids
1. Introduction
2. The Electron Gas Model
3. Comparison of Methods
4. Conclusions
Acknowledgements
References
Chapter 17. LDA Applications to the Properties of Periodic Systems
1. Introduction
2. Cohesive Energies, Lattice Constants and Bulk Moduli
3. Crystallographic Phase Stability
4. X-Ray Photoemission Spectra ( Angle-Integrated)
5. Optical Measurements
6. Fermi Surfaces (Topologies and Mass Enhancements)
7. LDA Calculations of Many-Body Parameters
8. Heavy Electron Systems
9. Films and Surfaces
References
Index

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Advances in Quantum Chemistry

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