Fourier Path Integral Monte Carlo Method for the Calculation of the Microcanonical Density of States

Using a Hubbard-Stratonovich transformation coupled with Fourier path integral methods, expressions are derived for the numerical evaluation of the microcanonical density of states for quantum particles obeying Boltzmann statistics. A numerical algorithmis suggested to evaluate the quantum density of states and illustrated on a one-dimensional model system.Comment: Journal of Chemical Physic

Locating transition states using double-ended classical trajectories

In this paper we present a method for locating transition states and higher-order saddles on potential energy surfaces using double-ended classical trajectories. We then apply this method to 7- and 8-atom Lennard-Jones clusters, finding one previously unreported transition state for the 7-atom cluster and two for the 8-atom cluster.Comment: Journal of Chemical Physics, 13 page

Farm loans to finance intermediate-term investments

Bank loans ; Agricultural industries - Finance

Numerical implementation of some reweighted path integral methods

The reweighted random series techniques provide finite-dimensional approximations to the quantum density matrix of a physical system that have fast asymptotic convergence. We study two special reweighted techniques that are based upon the Levy-Ciesielski and Wiener-Fourier series, respectively. In agreement with the theoretical predictions, we demonstrate by numerical examples that the asymptotic convergence of the two reweighted methods is cubic for smooth enough potentials. For each reweighted technique, we propose some minimalist quadrature techniques for the computation of the path averages. These quadrature techniques are designed to preserve the asymptotic convergence of the original methods.Comment: 15 pages, 10 figures, submitted to JC

A survey of impulsive trajectories Final report

Literature survey of astrodynamics problems on intercept, transfer, and rendezvous trajectorie

Ultrasonic attenuation as an indicator of fatigue life of graphite/epoxy fiber composite

The narrow band ultrasonic longitudinal wave velocity and attenuation were measured as a function of the transfiber compression-compression fatigue of unidirectional graphite/epoxy composites. No change in velocity was detected at any point in fatigue life. For specimens fatigued at 80% of static strength, there was generally a 5% to 10% increase in attenuation, however, this increase does not appear to be a satisfactory indicator of fatigue life. On the other hand, there appears to be a correlation between initial attenuation (measured prior to cycling) and cycles to fracture. Initial attenuation as measured at 1.5 MHz and 2.0 MHz appears to be a good indicator of relative fatigue life

Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo

Improvements beyond the primitive approximation in the path integral Monte Carlo method are explored both in a model problem and in real systems. Two different strategies are studied: the Richardson extrapolation on top of the path integral Monte Carlo data and the Takahashi-Imada action. The Richardson extrapolation, mainly combined with the primitive action, always reduces the number-of-beads dependence, helps in determining the approach to the dominant power law behavior, and all without additional computational cost. The Takahashi-Imada action has been tested in two hard-core interacting quantum liquids at low temperature. The results obtained show that the fourth-order behavior near the asymptote is conserved, and that the use of this improved action reduces the computing time with respect to the primitive approximation.Comment: 19 pages, RevTex, to appear in J. Chem. Phy