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

  • 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
  • Features detailed reviews written by leading international researchers
  • 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
eBook ISBN:
9780124079069
Print ISBN:
9780124080997

About the serial-volume-editors

John Sabin

John R. Sabin was born in Springfield, Mass, and educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, he was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston, Ill. For the past four decades, he has worked in the Quantum Theory Project, Department of Physics, at the University of Florida as Professor of Physics. He also spent fifteen years as Associate Dean in the College of Liberal Arts & Sciences. For the past thirty years he has also been Adjungeret Professor at the University of Southern Denmark. Prof. Sabin is a fellow of the American Physical Society and has been a Fulbright Fellow. He is Editor of Advances in Quantum Chemistry, and is on the editorial boards of several journals. Prof. Sabin’s scientific interests have always been in the theory of molecular electronic structure. More recently, he has been working on the theory of interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

Erkki Brandas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Affiliations and Expertise

Uppsala University, Sweden