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.
Author(s): Maruani J., Minot C., McWeeny R.
Year: 2001
Language: English
Pages: 422
Preliminaries......Page 1
Contents......Page 8
Are exact Kohn-Sham potentials equivalent to local functions?......Page 16
Theory of exact exchange relations for a single excited state......Page 26
Correlation energy contributions from low-lying states to density functionals......Page 38
Orbital local-scaling transformation approach......Page 58
Reduced density matrix treatment of spin-orbit interaction terms in manyelectron systms......Page 76
Many-electron Sturmians applied to atoms and ions in strong external fields......Page 90
An implementation of the configuration-selecting multireference configuration-......Page 108
Comments on the basis sets used in recent studies of electron correlation......Page 128
Relativistic quantum mechanics of atoms and molecules......Page 148
Variational principle in the Dirac theory......Page 188
Relativistic multireference many-body perturbation theory......Page 204
Relativistic valence-bond theory and its application to metastable Xe2......Page 232
Relativistic quantum chemistry of superheavy transactinide elements......Page 256
The nature of binding in HRgY compounds (Rg = Ar, Kr, Xe; Y = F, C1)......Page 272
Symmetry-separated (σ+π) vs bent-bond (Ω) models of first-row transition metal......Page 294
Hartree-Fock study of hydrogen-bonded systems in the absence of basis-set superposition error: the nucleic-acid base pairs......Page 326
Proton transfer and non-dynamical correlation energy in model molecular systems......Page 348
Large amplitude motions in electronically excited states......Page 360
Ab-initio harmonic analysis of large-amplitude motions in ethanol dimers......Page 372
Vibrational first hyperpolarizability of methane and its fluorinated analogs......Page 388
Staggering effects in nuclear and molecular spectra......Page 406
Contents of Volume 2......Page 430
Combined Index to Volumes 1 and 2......Page 432
