Advances in Quantum Chemistry, Volume 66

1st Edition

Serial Volume Editors: John Sabin Erkki Brandas
Hardcover ISBN: 9780124080997
eBook ISBN: 9780124079069
Imprint: Academic Press
Published Date: 1st August 2013
Page Count: 264
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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


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


Details

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

About the Serial Volume Editors

John Sabin Serial Volume Editor

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since. 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.

Affiliations and Expertise

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

Erkki Brandas Serial Volume Editor

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