Advances in the Theory of Atomic and Molecular Systems Conceptual and Computational Advances in Quantum Chemistry

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Preface Part I. Historical Overviews 1 An Illustrated Overview of the Origins and Development of the QSCP Meetings (Jean Maruani) Methylene: A Personal Perspective (James F. Harrison) Part II. High-Precision Quantum Chemistry Free Complement Method for Solving the Schrödinger Equation: How Accurately Can We Solve the Schrödinger Equation (H. Nakatsuji and H. Nakashima) Energy Computation for Exponentially Correlated Four-Body Wavefunctions (Frank E. Harris) Part III. Beyond Nonrelativistic Theory: Relativity and QED The Equivalence Principle from a Quantum Mechanical Perspective (E.J. Brändas) Relativistically Covariant Many-Body Perturbation Procedure (Ingvar Lindgren, Sten Salomonson, and Daniel Hedendahl) Relativistic Variational Calculations for Complex Atoms (Charlotte F. Fischer) Part IV. Advances in Wave Function Methods Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods (Wei Li, Piotr Piecuch, and Jeffrey R. Gour) The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics (Nathan J. DeYonker, Thomas R. Cundari, and Angela K. Wilson) On the Performance of a Size-Extensive Variant of Equation-of-Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules (T. Daniel Crawford and Hideo Sekino) Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon-carbon Bond Breaking in Hydrocarbons (Jun Shen, Tao Fang, and Shuhua Li) Fermi-Vacuum Invariance inMulticonfiguration Perturbation Theory (Ágnes Szabados and Péter R. Surján) On the Wave Function of Coulson and Fischer: a Third Way in Quantum Chemistry (Stephen Wilson) Part V. Advances in Density Functional Theory Energy Densities of Exchange and Correlation in the Slowly-Varying Region of the Airy Gas (John P. Perdew, Lucian A. Constantin, and Adrienn Ruzsinszky) Orbital-Free Embedding Effective Potential in Analytically Solvable Cases (Andreas Savin and Tomasz A. Wesolowski) A Simple Analytical Density Model for Atoms and Ions based on a Semiexplicit Density Functional (Ignacio Porras and Francisco Cordobés-Aguilar) Part VI. Advances in Concepts and Models The Jahn-Teller Effect: Implications in Electronic Structure Calculations (Isaac B. Bersuker) Rules for Excited States of Degenerate Systems: Interpretation by Frozen Orbital Analysis (Hiromi Nakai) The Dissociation Catastrophe in Fluctuating-Charge Models and its Implications for the Concept of Atomic Electronegativity (Jiahao Chen and Todd J. Martínez) Information Planes and Complexity Measures for Atomic Systems, Ionization Processes and Isoelectronic Series (J.C. Angulo and J. Antolín)