Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, Volume 72

• Preface
• Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods
  • Abstract
  • 1 Introduction and Motivation
  • 2 Definition of the Effective Classical System
  • 3 Pair Correlations in the Uniform Electron Gas
  • 4 Charges in a Harmonic Trap
  • 5 Discussion
  • Acknowledgments
• Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid
  • Abstract
  • 1 Introduction
  • 2 Theoretical Model
  • 3 Results and Discussion
  • 4 Conclusions
  • Acknowledgment
• 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
  • Abstract
  • 1 Introduction
  • 2 Theory
  • 3 Computational Details, Results, and Discussion
  • 4 Conclusions
  • Acknowledgments
• 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
  • Abstract
  • 1 Introduction
  • 2 Experimental and Computational Details
  • 3 Results and Discussion
  • 4 Conclusions
  • Acknowledgments
• Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation
  • Abstract
  • 1 Foreword
  • 2 Introduction
  • 3 Methodology
  • 4 Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom
  • 5 Performance and Scaling of the Helium FE-DVR Code
  • 6 Summary, Conclusions, and Future Directions
  • Acknowledgments
• Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure
  • Abstract
  • 1 Introduction
  • 2 Molecular CI
  • 3 Atomic CI
  • 4 Conclusions and Roadmap
  • Acknowledgments
• Chapter Seven: On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters
  • Abstract
  • 1 Introduction
  • 2 Computational Details
  • 3 Results and Discussion
  • 4 Conclusions
  • Acknowledgments
• Chapter Eight: Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
  • Abstract
  • 1 Introduction
  • 2 Synopsis of the Theory
  • 3 Results and Discussion
  • 4 Conclusions
  • Acknowledgments
• Chapter Nine: The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms
  • Abstract
  • 1 Introduction
  • 2 Basic Equations
  • 3 Partitioning of the Dirac Equation
  • 4 Point Nucleus and Hyperfine Interactions
• Index

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

Quantum chemists, physical chemists, physicists