The Effects of Relativity in Atoms, Molecules, and the Solid State

ISBN-13: 9781461366461 / Angielski / Miękka / 2012 / 352 str.

Stephen Wilson; I. P. Grant; B. L. Gyorffy

Opis

Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.

Spis treści

Relativistic Effects on Periodic Trends.- Atoms.- Relativistic Atomic Structure and Electron-Atom Collisions.- On the Accuracy of Oscillator Strengths.- Atomic Structure Calculations in Breit-Pauli Approximation.- Relativistic Calculations of Parity Non-Conserving Effects in Atoms.- High Precision Relativistic Atomic Structure Calculations Using the Finite Basis Set Approximation.- Relativistic Calculations of Electron Impact Ionisation Cross-Sections of Highly Charged Ions.- Molecules.- Nonsingular Relativistic Perturbation Theory and Relativistic Changes of Molecular Structure.- Basis Set Expansion Dirac-Fock SCF Calculations and MBPT Refinement.- Comments.- Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets.- Open Shell Relativistic Molecular Dirac-Hartree-Fock SCF-Program.- General Contraction in Four-Component Relativistic Hartree-Fock Calculations.- Accurate Relativistic Dirac-Fock and MBPT Calculations on Argon with Basis Sets of Contracted Gaussian Functions.- Comments.- Relativistic Many-Body Perturbation Theory of Atomic and Molecular Electronic Structure.- Solid State.- Relativistic Density-Functional Theory for Electrons in Solids.- Influence of Relativistic Effects on the Magnetic Moments and Hyperfine Fields of 5d-Impurity Atoms Dissolved in Ferromagnetic Fe.- Relativistic Spin-Polarized Density-Functional Theory: Simplified Method for Fully Relativistic Calculations.- Theory of Magnetocrystalline Anisotropy.- The Spin Polarized Photoemission from Non-Magnetic Metals.- Theory of Magnetic X-Ray Dichroism.- Participants.