Piecuch, Piotr

Advances in the Theory of Atomic and Molecular Systems

Piecuch, Piotr - Advances in the Theory of Atomic and Molecular Systems, ebook


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Table of contents

Part I. Historical Overviews

1. An Illustrated Overview of the Origins and Development of the QSCP Meetings
Jean Maruani

2. Methylene: A Personal Perspective
James F. Harrison

Part II. High-Precision Quantum Chemistry

3. Free Complement Method for Solving the Schrödinger Equation: How Accurately Can We Solve the Schrödinger Equation
H. Nakatsuji, H. Nakashima

4. Energy Computation for Exponentially Correlated Four-Body Wavefunctions
Frank E. Harris

Part III. Beyond Nonrelativistic Theory: Relativity and QED

5. The Equivalence Principle from a Quantum Mechanical Perspective
E.J. Brändas

6. Relativistically Covariant Many-Body Perturbation Procedure
Ingvar Lindgren, Sten Salomonson, Daniel Hedendahl

7. Relativistic Variational Calculations for Complex Atoms
Charlotte Froese Fischer

Part IV. Advances in Wave Function Methods

8. Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods
Wei Li, Piotr Piecuch, Jeffrey R. Gour

9. The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics
Angela K. Wilson, Nathan J. DeYonker, Thomas R. Kundari

10. On the Performance of a Size-Extensive Variant of Equation-of-Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules
T. Daniel Crawford, Hideo Sekino

11. Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons
Jun Shen, Tao Fang, Shuhua Li

12. Fermi-Vacuum Invariance in Multiconfiguration Perturbation Theory
Ágnes Szabados, Péter R. Surján

13. On the Wave Function of Coulson and Fischer: A Third Way in Quantum Chemistry
Stephen Wilson

Part V. Advances in Density Functional Theory

14. Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas
John P. Perdew, Lucian A. Constantin, Adrienn Ruzsinszky

15. Orbital-Free Embedding Effective Potential in Analytically Solvable Cases
Andreas Savin, Tomasz A. Wesolowski

16. A Simple Analytical Density Model for Atoms and Ions Based on a Semiexplicit Density Functional
Ignacio Porras, Francisco Cordobés-Aguilar

Part VI. Advances in Concepts and Models

17. The Jahn–Teller Effect: Implications in Electronic Structure Calculations
Isaac B. Bersuker

18. Rules for Excited States of Degenerate Systems: Interpretation by Frozen Orbital Analysis
Hiromi Nakai

19. The Dissociation Catastrophe in Fluctuating-Charge Models and its Implications for the Concept of Atomic Electronegativity
Jiahao Chen, Todd J. Martínez

20. Information Planes and Complexity Measures for Atomic Systems, Ionization Processes and Isoelectronic Series
J.C. Angulo, J. Antolín

Keywords: Chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Condensed Matter Physics

Publication year
Progress in Theoretical Chemistry and Physics
Page amount
461 pages
Natural Sciences

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