INCORPORATION OF QUANTUM STATISTICAL FEATURES IN MOLECULAR DYNAMICS

We formulate a method for incorporating quantum fluctuations into molecular- dynamics simulations of many-body systems, such as those employed for energetic nuclear collision processes. Based on Fermi's Golden Rule, we allow spontaneous transitions to occur between the wave packets which are not energy eigenstates. The ensuing diffusive evolution in the space of the wave packet parameters exhibits appealing physical properties, including relaxation towards quantum- statistical equilibrium.Comment: 8 latex pages + 1 uuencoded ps figur

Plastic deformations in crystal, polycrystal, and glass in binary mixtures under shear: Collective yielding

Using molecular dynamics simulation, we examine the dynamics of crystal, polycrystal, and glass in a Lennard-Jones binary mixture composed of small and large particles in two dimensions. The crossovers occur among these states as the composition c is varied at fixed size ratio. Shear is applied to a system of 9000 particles in contact with moving boundary layers composed of 1800 particles. The particle configurations are visualized with a sixfold orientation angle alpha_j(t) and a disorder variable D_j(t) defined for particle j, where the latter represents the deviation from hexagonal order. Fundamental plastic elements are classified into dislocation gliding and grain boundary sliding. At any c, large-scale yielding events occur on the acoustic time scale. Moreover, they multiply occur in narrow fragile areas, forming shear bands. The dynamics of plastic flow is highly hierarchical with a wide range of time scales for slow shearing. We also clarify the relationship between the shear stress averaged in the bulk region and the wall stress applied at the boundaries.Comment: 17 pages, 15 figures, to appear in Physical Review

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Detailed ground study of 8 - 13 micron infrared imagery, Carrizo Plains, California

Infrared imagery study to determine dark thermal anomalies associated with San Andreas fault trac

The ultra high resolution XUV spectroheliograph: An attached payload for the Space Station Freedom

The principle goal of the ultra high resolution XUV spectroheliograph (UHRXS) is to improve the ability to identify and understand the fundamental physical processes that shape the structure and dynamics of the solar chromosphere and corona. The ability of the UHRXS imaging telescope and spectrographs to resolve fine scale structures over a broad wavelength (and hence temperature) range is critical to this mission. The scientific objectives and instrumental capabilities of the UHRXS investigation are reviewed before proceeding to a discussion of the expected performance of the UHRXS observatory

Stability of Uniform Shear Flow

The stability of idealized shear flow at long wavelengths is studied in detail. A hydrodynamic analysis at the level of the Navier-Stokes equation for small shear rates is given to identify the origin and universality of an instability at any finite shear rate for sufficiently long wavelength perturbations. The analysis is extended to larger shear rates using a low density model kinetic equation. Direct Monte Carlo Simulation of this equation is computed with a hydrodynamic description including non Newtonian rheological effects. The hydrodynamic description of the instability is in good agreement with the direct Monte Carlo simulation for $t < 50t_0$, where $t_0$ is the mean free time. Longer time simulations up to $2000t_0$ are used to identify the asymptotic state as a spatially non-uniform quasi-stationary state. Finally, preliminary results from molecular dynamics simulation showing the instability are presented and discussed.Comment: 25 pages, 9 figures (Fig.8 is available on request) RevTeX, submitted to Phys. Rev.

Log-periodic drift oscillations in self-similar billiards

We study a particle moving at unit speed in a self-similar Lorentz billiard channel; the latter consists of an infinite sequence of cells which are identical in shape but growing exponentially in size, from left to right. We present numerical computation of the drift term in this system and establish the logarithmic periodicity of the corrections to the average drift

Nonequilibrium Microscopic Distribution of Thermal Current in Particle Systems

A nonequilibrium distribution function of microscopic thermal current is studied by a direct numerical simulation in a thermal conducting steady state of particle systems. Two characteristic temperatures of the thermal current are investigated on the basis of the distribution. It is confirmed that the temperature depends on the current direction; Parallel temperature to the heat-flux is higher than antiparallel one. The difference between the parallel temperature and the antiparallel one is proportional to a macroscopic temperature gradient.Comment: 4 page