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Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B

Book Description

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, presents a series of articles concerning important topics in quantum chemistry, including 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.
  • 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

Table of Contents

  1. Cover image
  2. Title page
  3. Table of Contents
  4. Copyright
  5. Preface
  6. Contributors
  7. Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods
    1. Abstract
    2. 1 Introduction and Motivation
    3. 2 Definition of the Effective Classical System
    4. 3 Pair Correlations in the Uniform Electron Gas
    5. 4 Charges in a Harmonic Trap
    6. 5 Discussion
    7. Acknowledgments
  8. Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid
    1. Abstract
    2. 1 Introduction
    3. 2 Theoretical Model
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgment
  9. Chapter Three: Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers
    1. Abstract
    2. 1 Introduction
    3. 2 Theory
    4. 3 Computational Details, Results, and Discussion
    5. 4 Conclusions
    6. Acknowledgments
  10. Chapter Four: Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuum Model: A Long-Range Corrected Time Dependent Density Functional Study
    1. Abstract
    2. 1 Introduction
    3. 2 Experimental and Computational Details
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgments
  11. Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation
    1. Abstract
    2. 1 Foreword
    3. 2 Introduction
    4. 3 Methodology
    5. 4 Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom
    6. 5 Performance and Scaling of the Helium FE-DVR Code
    7. 6 Summary, Conclusions, and Future Directions
    8. Acknowledgments
  12. Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure
    1. Abstract
    2. 1 Introduction
    3. 2 Molecular CI
    4. 3 Atomic CI
    5. 4 Conclusions and Roadmap
    6. Acknowledgments
  13. Chapter Seven: On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters = 1–10) Clusters
    1. Abstract
    2. 1 Introduction
    3. 2 Computational Details
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgments
  14. Chapter Eight: Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
    1. Abstract
    2. 1 Introduction
    3. 2 Synopsis of the Theory
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgments
  15. Chapter Nine: The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms
    1. Abstract
    2. 1 Introduction
    3. 2 Basic Equations
    4. 3 Partitioning of the Dirac Equation
    5. 4 Point Nucleus and Hyperfine Interactions
  16. Index