Ebook: New Trends in Quantum Systems in Chemistry and Physics: Volume 1 Basic Problems and Model Systems Paris, France, 1999

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.

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This is one of two volumes which together comprise about forty papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. These books cover a very broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter.

The first volume is subtitled Basic Problems and Model Systems, which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.

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This is one of two volumes which together comprise about forty papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. These books cover a very broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter.

The first volume is subtitled Basic Problems and Model Systems, which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.

Content:
Front Matter....Pages i-xii
Are Exact Kohn-Sham Potentials Equivalent to Local Functions?....Pages 3-11
Theory of Exact Exchange Relations for a Single Excited State....Pages 13-24
Correlation Energy Contributions from Low-lying States to Density Functionals in the KLI Approximation....Pages 25-44
Orbital Local-scaling Transformation Approach: Fermionic Systems in the Ground State....Pages 45-61
Reduced Density-matrix Treatment of Spin-orbit Interaction Terms in Many-electron Systems....Pages 63-74
Many-electron Sturmians Applied to Atoms and Ions in Strong External Fields....Pages 77-93
An Implementation of the Configuration-selecting Multi-reference Configuration-interaction Method on Massively Parallel Architectures....Pages 95-113
Comments on the Basis Sets used in Recent Studies of Electron Correlation in Small Molecules....Pages 115-132
Relativistic Quantum Mechanics of Atoms and Molecules....Pages 135-173
Variational Principle in the Dirac Theory: Spurious Solutions, Unexpected Extrema and Other Traps....Pages 175-190
Relativistic Multireference Many-body Perturbation Theory....Pages 191-218
Relativistic Quantum Chemistry of Superheavy Transactinide Elements....Pages 219-242
The Nature of Binding in HRgY Compounds (Rg = Ar, Kr, Xe; Y = F, Cl) Based on the Topological Analysis of the Electron Localisation Function (ELF)....Pages 243-255
Symmetry-separated (?+?) vs Bent-bond (?) Models of First-row Transition-metal Methylene Cations....Pages 259-279
Hartree-fock Study of Hydrogen-bonded Systems in the Absence of Basis-set Superposition Error the Nucleic-acid Base Pairs....Pages 281-311
Proton Transfer and Non-dynamical Correlation Energy in Model Molecular Systems....Pages 313-333
Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic Acid....Pages 335-344
Ab-initio Harmonic Analysis of Large-amplitude Motions in Ethanol Dimers....Pages 347-358
Vibrational First Hyperpolarizability of Methane and its Fluorinated Analogs....Pages 359-374
Back Matter....Pages 375-392
Staggering Effects in Nuclear and Molecular Spectra....Pages 417-423
....Pages 393-416