Description

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 volume focuses on the theory of heavy ion physics in medicine.

Key Features

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 volume focuses on the theory of heavy ion physics in medicine.

Readership

Quantum chemists, physical chemists, physicists

Table of Contents

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

Details

No. of pages:
264
Language:
English
Copyright:
© 2013
Published:
Imprint:
Academic Press
Print ISBN:
9780124080997
Electronic ISBN:
9780124079069