Quantum Science Methods and Structure: A Tribute to Per-Olov Löwdin

ISBN-13: 9781475716610 / Angielski / Miękka / 2013 / 595 str.

Jean-Louis Calais

Opis

A "Festschrift" volume fulfils a more far-reaching purpose than the laudatory one. It shows how science develops as a result of the activities - scientific and organizational - of an individual person. Scientific achievement cannot be subjected to the very refined measurement techniques of science itself, but there is a continuous mutual evaluation among scientists which manifests itself through refereeing, literature citation and dedicatory volumes like the present one. Near and distant associates of Per-Olov Lowdin were enthusiastic about the idea of a tribute to him in the form of a collection of scientific papers on the occasion of his sixtieth birthday. Monographs and journals have fairly well-defined readerships. This book is directed to a wider group of scientists. It presents reviews of areas where Lowdin's work has influenced the development as well as research papers with original results. We feel that it can serve as a source on the current status of the quantum theory of matter for scientists in neighbouring fields. It might also provide stimulus for renewed scientific efforts among scientists turned administrators and will certainly be relevant for teachers and students of quantum theory.

Spis treści

Per-Olov Löwdin — Conqueror of Scientific, Educational and Rocky Mountains.- Publications of Per-Olov Löwdin 1939–1976.- Per-Olov Löwdin in the Scientific Literature 1965–1974.- Acta Vålådalensia Revisited: Per-Olov Löwdin in Scientific Discussion.- The Non-Orthogonality Problem and Orthogonalization Procedures.- Biorthonormal Bases in Hilbert Space.- Energy Weighted Maximum Overlap (EWMO).- The Calculation of the Exchange Parameter J = ½ (Esinglet-Etriplet) for Two Equivalent Electrons using Canonical Molecular orbitals.- Importance of Overlap in the Analysis of Weak Exchange Interactions by Perturbation Methods.- Inelastic Scattering of Photons from Ionic Crystals and Effects of Overlap.- Some Comments on the Quantum-Mechanical Treatment of Defects in Ionic Crystals.- Properties of Compressed Atoms from a Spherical Cellular Model.- Static and Dynamic Correlations in Many-Electron Systems.- Power Series Method for Cellular Calculations on Atoms, Molecules and Solids.- Test of Conventional Quantum Chemistry Methods on the Hydrogen Atom.- Numerical Aspects of Weyl’s Theory.- Quantization and a Green’s Function for Systems of Linear Ordinary Differential Equations.- On Resonant Potential Scattering.- Laguerre Polynomials, Reminiscences from Uppsala.- Partitioning Technique for Determinantal Equations.- Lower Bounds to Energy Eigenvalues.- Bounds to the Sum-rule Function from Inner-Projections.- Investigations into the Properties of Projected Spin Functions.- Many-Body Theory of Molecular Collisions.- On the Löwdin Bracketing Function.- Numerical Infinite-Order Perturbation Theory.- Calculation of the Bromine Nuclear Pseudoquadrupole Coupling Constant in the LiBr Molecule Using a Density-of-States Function Deduced from Overlap Integrals.- On Inversion Symmetry in Momentum Space.- Bonding Character of Inner-Shell Orbitals in Diatomic Molecules.- A New Formulation of the Correlation Problem.- The Chemical Bond as a Many-Electron Problem.- Orbital Methods and Correlation Errors in Expectation Values.- Long-range Interaction in some Two-Electron Systems.- The Generator Coordinate Method Illustrated on the Hydrogen Molecule.- Projected Hartree-Fock Calculations on the Ground and First Excited 1?g+ States of the Hydrogen Molecule.- Deformed Atoms and the Projected Hartree-Fock Method.- MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals.- The Phosphate Group in Quantum Biochemistry.- Towards the Theoretical Determination of the Conformation of Biological Macromolecules.- Energetics and Mechanism of 2-Aminopurine Induced Mutations.- External Electrical Field and Proton Transfer.- Proton Tunnelling in DNA Base Pairs and Mutagenesis.- On Proton Mobilities in Individual Hydrogen Bonds.