Advances in Quantum Chemistry, Volume 61

• Bond Differentiation and Orbital Decoupling in the Orbital-Communication Theory of the Chemical Bond
• 1. Introduction
• 2. Molecular Information Channels in Orbital Resolution
• 3. Decoupled (Localized) Bonds in Hydrides Revisited
• 4. Flexible-Input Generalization
• 5. Populational Decoupling of Atomic Orbitals
• 6. Bond Differentiation in OCT
• 7. Localized σ Bonds in Coordination Compounds
• 8. Restricted Hartree–Fock Calculations
• 9. Conclusion
• Quantum States for Quantum Measurements
• 1. Introduction
• 2. Quantum States for Quantum Probing
• 3. Aspects of Standard Quantum Measurement Model
• 4. View from a Fence
• 5. Quantum States for Quantum Measurement
• 6. Back to Quantum States for Quantum Probing
• 7. Discussion
• Acknowledgments
• Molecular Properties through Polarizable Embedding
• 1. Introduction
• 2. Theoretical Basis for Polarizable Embedding
• 3. Results and Discussion
• Conclusion
• Acknowledgments
• Parametric Analysis of Time Signals and Spectra from Perspectives of Quantum Physics and Chemistry
• 1. Introduction
• 2. Time-Dependent Quantum-Mechanical Spectral Analysis
• 3. Time-Independent Quantum-Mechanical Spectral Analysis
• 4. Equivalence of Autocorrelation Functions and Time Signals
• 5. The Lanczos Algorithm for State Vectors
• 6. The Lanczos Orthogonal Polynomials
• 7. Recursions for Derivatives of the Lanczos Polynomials
• 8. Secular Equation and the Characteristic Polynomial
• 9. Power Series Representations for Two Lanczos Polynomials
• 10. Rooting High-Degree Polynomials
• 11. The Lanczos Vector Space
• 12. Completeness of the Lanczos Polynomials
• 13. Dual Lanczos Representation via State Vectors and Secular Polynomials
• 14. Closed Expression for the Krylov–Schrödinger Overlap Determinant
• 15. Explicit Solution of the Lanczos Algorithm
• 16. Explicit Lanczos Wave Packet Propagation
• 17. Mapping from Monomials un to the Lanzos Polynomials Qn(u)
• 18. Mapping from the Krylov–Schrödinger to the Lanczos States
• 19. The Padé–Lanczos Approximant
• 20. Inversion of the Krylov–Schrödinger General Matrix
• 21. The Lanczos Continued Fractions
• 22. Equations for Eigenvalues via Continued Fractions
• 23. Explicit Padé Approximant: A Closed, General Expression
• 24. Analytical Expressions for the General Continued Fraction Coefficients
• 25. Eigenvalues without Eigenproblems or Characteristic Equations
• 26. Analytical Expressions for the General Lanczos Coupling Constants
• 27. Contracted Continued Fractions
• 28. Recursive Solutions of Tridiagonal Inhomogeneous Systems of Linear Equations
• 29. Padé-Based Exactness and Mathematical Modelings
• Illustrations
• 31. Conclusions
• Acknowledgments
• Quantum Correlation Effects in Electron Dynamics in Molecular Wires and Solar Cells
• 1. Introduction
• 2. Nonequilibrium Green's Function Formalism
• 3. Transport in Tunneling Junctions
• 4. Photocurrent in Quantum Dot–Sensitized Solar Cells
• 5. Conclusions
• Acknowledgments
• Electron Impact Inner-Shell Ionization of Atoms
• 1. Introduction
• 2. Outline of the Models
• 3. Experimental Data Sources
• 4. Discussion and Conclusions
• Acknowledgments

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

• Publishes articles, invited reviews and proceedings of major international conferences and workshops
• Written by leading international researchers in quantum and theoretical chemistry
• Highlights important interdisciplinary developments

Quantum chemists, physical chemists, physicists