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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… Read more
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Series Page
Preface
Contributors
Chapter One. Review of Off-Diagonal Long-Range Order and High-Temperature Superconductivity from Repulsive Electronic Correlations
1 Introduction
2 Yang’s ODLRO and the Second-Order Reduced Density Matrix
3 Stabilization with Coulombic Repulsions
4 The Effective Hamiltonian
5 Application to Alternant High-Tc Lattices
6 Iron-Based Superconductors
7 Cuprate Superconductors
8 ODLRO and Condensate Wavefunctions
9 Conclusion
Acknowledgments
Appendix A The Density Matrix: The Extreme State and ODLRO
Appendix B Partitioning Technique: Wave and Reaction Operators
References
Chapter Two. Conundrums in Chemical Physics
1 Introduction and Scope
2 Electron Transfer Reactions: Landau and Marcus
3 Reaction Path Curvature and the Affine Transformation
4 Transition State Theory
5 Stochastic Approaches
6 Generalized Density Matrices: Feasibility and Relevance
References
Further reading
Chapter Three. Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method: Theory, Code Implementation, and Applications to Chemical Dynamics
1 Introduction
2 New Developments in the SLEND Theory
3 The CS Structure of SLEND and SLEND/KSDFT
4 Implementation: CSDYN and PACE
5 Applications
6 Summary
Acknowledgments
References
Chapter Four. A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field Theory
1 Introduction
2 Theoretical Basis for the Three Environment Models
3 The MCSCF Wave Function Within a Polarizable Environment
4 Response Theory
5 Response Theory Within a Polarizable Environment
6 Conclusions
Acknowledgments
References
Index
JS
Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.
Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.
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