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

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 Co_nPd_n (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