Advances in the Theory of Atomic and Molecular Systems

Conceptual and Computational Advances in Quantum Chemistry

ISBN: 978-90-481-2595-1 (Print) 978-90-481-2596-8 (Online)

Table of contents (20 chapters)

  1. Front Matter

    Pages I-XIII

  2. Historical Overviews

    1. Front Matter

      Pages 1-1

    2. No Access

      Book Chapter

      Pages 3-32

      An Illustrated Overview of the Origins and Development of the QSCP Meetings

    3. No Access

      Book Chapter

      Pages 33-43

      Methylene: A Personal Perspective

  3. High-Precision Quantum Chemistry

    1. Front Matter

      Pages 43-43

    2. No Access

      Book Chapter

      Pages 47-60

      Free Complement Method for Solving the Schrödinger Equation: How Accurately Can We Solve the Schrödinger Equation

    3. No Access

      Book Chapter

      Pages 61-70

      Energy Computation for Exponentially Correlated Four-Body Wavefunctions

  4. Beyond Nonrelativistic Theory: Relativity and QED

    1. Front Matter

      Pages 71-71

    2. No Access

      Book Chapter

      Pages 73-92

      The Equivalence Principle from a Quantum Mechanical Perspective

    3. No Access

      Book Chapter

      Pages 93-113

      Relativistically Covariant Many-Body Perturbation Procedure

    4. No Access

      Book Chapter

      Pages 115-128

      Relativistic Variational Calculations for Complex Atoms

  5. Advances in Wave Function Methods

    1. Front Matter

      Pages 129-129

    2. No Access

      Book Chapter

      Pages 131-195

      Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods

    3. No Access

      Book Chapter

      Pages 197-224

      The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics

    4. No Access

      Book Chapter

      Pages 225-239

      On the Performance of a Size-Extensive Variant of Equation-of-Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules

    5. No Access

      Book Chapter

      Pages 241-255

      Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons

    6. No Access

      Book Chapter

      Pages 257-268

      Fermi-Vacuum Invariance in Multiconfiguration Perturbation Theory

    7. No Access

      Book Chapter

      Pages 269-294

      On the Wave Function of Coulson and Fischer: A Third Way in Quantum Chemistry

  6. Advances in Density Functional Theory

    1. Front Matter

      Pages 295-295

    2. No Access

      Book Chapter

      Pages 297-310

      Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas

    3. No Access

      Book Chapter

      Pages 311-326

      Orbital-Free Embedding Effective Potential in Analytically Solvable Cases

    4. No Access

      Book Chapter

      Pages 327-339

      A Simple Analytical Density Model for Atoms and Ions Based on a Semiexplicit Density Functional

  7. Advances in Concepts and Models

    1. Front Matter

      Pages 341-341

    2. No Access

      Book Chapter

      Pages 343-362

      The Jahn–Teller Effect: Implications in Electronic Structure Calculations

    3. No Access

      Book Chapter

      Pages 363-395

      Rules for Excited States of Degenerate Systems: Interpretation by Frozen Orbital Analysis

    4. No Access

      Book Chapter

      Pages 397-415

      The Dissociation Catastrophe in Fluctuating-Charge Models and its Implications for the Concept of Atomic Electronegativity

    5. No Access

      Book Chapter

      Pages 417-434

      Information Planes and Complexity Measures for Atomic Systems, Ionization Processes and Isoelectronic Series

  8. Back Matter

    Pages 435-448