Advances in Quantum Chemistry

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-T_c 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