Perturbation theory of constraints - Application to a lithium hydride calculation

Constraint perturbation calculations for ground state of lithium hydride molecul

Connections of activated hopping processes with the breakdown of the Stokes-Einstein relation and with aspects of dynamical heterogeneities

We develop a new extended version of the mode-coupling theory (MCT) for glass transition, which incorporates activated hopping processes via the dynamical theory originally formulated to describe diffusion-jump processes in crystals. The dynamical-theory approach adapted here to glass-forming liquids treats hopping as arising from vibrational fluctuations in quasi-arrested state where particles are trapped inside their cages, and the hopping rate is formulated in terms of the Debye-Waller factors characterizing the structure of the quasi-arrested state. The resulting expression for the hopping rate takes an activated form, and the barrier height for the hopping is ``self-generated'' in the sense that it is present only in those states where the dynamics exhibits a well defined plateau. It is discussed how such a hopping rate can be incorporated into MCT so that the sharp nonergodic transition predicted by the idealized version of the theory is replaced by a rapid but smooth crossover. We then show that the developed theory accounts for the breakdown of the Stokes-Einstein relation observed in a variety of fragile glass formers. It is also demonstrated that characteristic features of dynamical heterogeneities revealed by recent computer simulations are reproduced by the theory. More specifically, a substantial increase of the non-Gaussian parameter, double-peak structure in the probability distribution of particle displacements, and the presence of a growing dynamic length scale are predicted by the extended MCT developed here, which the idealized version of the theory failed to reproduce. These results of the theory are demonstrated for a model of the Lennard-Jones system, and are compared with related computer-simulation results and experimental data.Comment: 13 pages, 5 figure

Structural relaxation in a system of dumbbell molecules

The interaction-site-density-fluctuation correlators, the dipole-relaxation functions, and the mean-squared displacements of a system of symmetric dumbbells of fused hard spheres are calculated for two representative elongations of the molecules within the mode-coupling theory for the evolution of glassy dynamics. For large elongations, universal relaxation laws for states near the glass transition are valid for parameters and time intervals similar to the ones found for the hard-sphere system. Rotation-translation coupling leads to an enlarged crossover interval for the mean-squared displacement of the constituent atoms between the end of the von Schweidler regime and the beginning of the diffusion process. For small elongations, the superposition principle for the reorientational $\alpha$-process is violated for parameters and time intervals of interest for data analysis, and there is a strong breaking of the coupling of the $\alpha$-relaxation scale for the diffusion process with that for representative density fluctuations and for dipole reorientations.Comment: 15 pages, 14 figures, Phys. Rev. E in pres

A mode-coupling theory for the glassy dynamics of a diatomic probe molecule immersed in a simple liquid

Generalizing the mode-coupling theory for ideal liquid-glass transitions, equations of motion are derived for the correlation functions describing the glassy dynamics of a diatomic probe molecule immersed in a simple glass-forming system. The molecule is described in the interaction-site representation and the equations are solved for a dumbbell molecule consisting of two fused hard spheres in a hard-sphere system. The results for the molecule's arrested position in the glass state and the reorientational correlators for angular-momentum index $\ell = 1$ and $\ell = 2$ near the glass transition are compared with those obtained previously within a theory based on a tensor-density description of the molecule in order to demonstrate that the two approaches yield equivalent results. For strongly hindered reorientational motion, the dipole-relaxation spectra for the $\alpha$-process can be mapped on the dielectric-loss spectra of glycerol if a rescaling is performed according to a suggestion by Dixon et al. [Phys. Rev. Lett. {\bf 65}, 1108 (1990)]. It is demonstrated that the glassy dynamics is independent of the molecule's inertia parameters.Comment: 19 pages, 10 figures, Phys. Rev. E, in prin

Operational approach to the Uhlmann holonomy

We suggest a physical interpretation of the Uhlmann amplitude of a density operator. Given this interpretation we propose an operational approach to obtain the Uhlmann condition for parallelity. This allows us to realize parallel transport along a sequence of density operators by an iterative preparation procedure. At the final step the resulting Uhlmann holonomy can be determined via interferometric measurements.Comment: Added material, references, and journal reference

Job Satisfaction as Related to Safety Performance: A Case for a Manufacturing Firm

Many companies have made significant improvements in safety records, but have eventually reached a plateau. This article examines employee safety performance in regards to their job satisfaction and its implications to managers for improving employees safety performance through job redesign

Job Satisfaction as Related to Safe Performance: A Case for a Manufacturing Firm

Many companies have made significant improvements in safety records, but have eventually reached a plateau. This article examines employee safety performance in regards to their job satisfaction and its implications to managers for improving employees safety performance through job redesign

Parallel computations and control of adaptive structures

The equations of motion for structures with adaptive elements for vibration control are presented for parallel computations to be used as a software package for real-time control of flexible space structures. A brief introduction of the state-of-the-art parallel computational capability is also presented. Time marching strategies are developed for an effective use of massive parallel mapping, partitioning, and the necessary arithmetic operations. An example is offered for the simulation of control-structure interaction on a parallel computer and the impact of the approach presented for applications in other disciplines than aerospace industry is assessed

Role of structural relaxations and vibrational excitations in the high-frequency dynamics of liquids and glasses

We present theoretical investigation on the high-frequency collective dynamics in liquids and glasses at microscopic length scales and terahertz frequency region based on the mode-coupling theory for ideal liquid-glass transition. We focus on recently investigated issues from inelastic-X-ray-scattering and computer-simulation studies for dynamic structure factors and longitudinal and transversal current spectra: the anomalous dispersion of the high-frequency sound velocity and the nature of the low-frequency excitation called the boson peak. It will be discussed how the sound mode interferes with other low-lying modes present in the system. Thereby, we provide a systematic explanation of the anomalous sound-velocity dispersion in systems -- ranging from high temperature liquid down to deep inside the glass state -- in terms of the contributions from the structural-relaxation processes and from vibrational excitations called the anomalous-oscillation peak (AOP). A possibility of observing negative dispersion -- the {\em decrease} of the sound velocity upon increase of the wave number -- is argued when the sound-velocity dispersion is dominated by the contribution from the vibrational dynamics. We also show that the low-frequency excitation, observable in both of the glass-state longitudinal and transversal current spectra at the same resonance frequency, is the manifestation of the AOP. As a consequence of the presence of the AOP in the transversal current spectra, it is predicted that the transversal sound velocity also exhibits the anomalous dispersion. These results of the theory are demonstrated for a model of the Lennard-Jones system.Comment: 25 pages, 22 figure

Thermodynamical Metrics and Black Hole Phase Transitions

An important phase transition in black hole thermodynamics is associated with the divergence of the specific heat with fixed charge and angular momenta, yet one can demonstrate that neither Ruppeiner's entropy metric nor Weinhold's energy metric reveals this phase transition. In this paper, we introduce a new thermodynamical metric based on the Hessian matrix of several free energy. We demonstrate, by studying various charged and rotating black holes, that the divergence of the specific heat corresponds to the curvature singularity of this new metric. We further investigate metrics on all thermodynamical potentials generated by Legendre transformations and study correspondences between curvature singularities and phase transition signals. We show in general that for a system with n-pairs of intensive/extensive variables, all thermodynamical potential metrics can be embedded into a flat (n,n)-dimensional space. We also generalize the Ruppeiner metrics and they are all conformal to the metrics constructed from the relevant thermodynamical potentials.Comment: Latex, 25 pages, reference added, typos corrected, English polished and the Hawking-Page phase transition clarified; to appear in JHE