The Construction of Double-Ended Classical Trajectories

In the present paper we describe relaxation methods for constructing double-ended classical trajectories. We illustrate our approach with an application to a model anharmonic system, the Henon-Heiles problem. Trajectories for this model exhibit a number of interesting energy-time relationships that appear to be of general use in characterizing the dynamics.Comment: (12 pages, submitted to Chemical Physics Letters. Figures are too large for convenient e-mail access. they are available via anonymous ftp on willie.chem.brown.edu and reside in the directory pub/chem-ph/9407 as the compressed tar file 9407001.tar.Z. If you have difficulty retrieving the figures, please contact J. Doll ([email protected]) for assistance

Decisions, Decisions: Noise and its Effects on Integral Monte Carlo Algorithms

In the present paper we examine the effects of noise on Monte Carlo algorithms, a problem raised previously by Kennedy and Kuti (Phys. Rev. Lett. {\bf 54}, 2473 (1985)). We show that the effects of introducing unbiased noise into the acceptance/rejection phase of the conventional Metropolis approach are surprisingly modest, and, to a significant degree, largely controllable. We present model condensed phase numerical applications to support these conclusions.Comment: Chemical Physics Letters, 12 pages text, 5 figure

Local Variational Principle

A generalization of the Gibbs-Bogoliubov-Feynman inequality for spinless particles is proven and then illustrated for the simple model of a symmetric double-well quartic potential. The method gives a pointwise lower bound for the finite-temperature density matrix and it can be systematically improved by the Trotter composition rule. It is also shown to produce groundstate energies better than the ones given by the Rayleigh-Ritz principle as applied to the groundstate eigenfunctions of the reference potentials. Based on this observation, it is argued that the Local Variational Principle performs better than the equivalent methods based on the centroid path idea and on the Gibbs-Bogoliubov-Feynman variational principle, especially in the range of low temperatures.Comment: 15 pages, 5 figures, one more section adde

Density functional study of the adsorption of K on the Ag(111) surface

Full-potential gradient corrected density functional calculations of the adsorption of potassium on the Ag(111) surface have been performed. The considered structures are Ag(111) (root 3 x root 3) R30degree-K and Ag(111) (2 x 2)-K. For the lower coverage, fcc, hcp and bridge site; and for the higher coverage all considered sites are practically degenerate. Substrate rumpling is most important for the top adsorption site. The bond length is found to be nearly identical for the two coverages, in agreement with recent experiments. Results from Mulliken populations, bond lengths, core level shifts and work functions consistently indicate a small charge transfer from the potassium atom to the substrate, which is slightly larger for the lower coverage.Comment: to appear in Phys Rev

Design of an ogive-shaped beamstop

This paper addresses the evolution, design, and development of a novel approach for topping cw (continuous-wave), non-rastered proton beams. Capturing the beam in vacuo within a long, axisymmetric surface of revolution has the advantages of spreading the deposited energy over a large area while minimizing prompt neutron backstreaming and reducing shield size and mass. Evolving from a cylinder/cone concept, the ogive shape avoids abrupt changes in geometry that produce sharp thermal transitions, allowing the beam energy to be deposited gracefully along its surface. Thermal management at modest temperature levels is provided with a simple, one-pass countercurrent forced-convection water passage outside the ogive. Hydrophone boiling sensors provide overtemperature protection. The concept has been demonstrated under beam conditions in the CRITS (Chalk River Injector Test Stand) facility

Control selectivo de Maciega (Paspalum virgatum L.) en potreros con MSMA.

Estudio de campo en la Estación Experimental El Nus, Antioquia ICA, con el fín de averiguar las posibilidades de control de Maciega (Paspalum virgatum L.) con ácido monosodio metanoarsonato (MSMA) y otros arsenicales orgánicos en potreros. La cobertura del suelo por Maciega fué reducida de 95 a 30 por ciento o menos con dos o tres aplicaciones de 2 kg/ha de MSMA a intervalos de 12 días. Más del 75 por ciento de la cobertura presente en estos tratamientos, se debió a restablecimiento de la maleza por semilla, pues la Maciega se recupera rápidamente en los tratamientos con una sola aplicación. La adición de surfactante al MSMA no aumentó el control de Maciega, ni éste fué el mejor cuando se aplicó el herbicida sobre rebrotes suculentos. Los pastos deseables, janeiro (Eriochloa polystachya) y pará (Brachiaria mutica) fueron tolerantes a 8 P kg/ha de MSMA aplicados de una vez. Los pastos guinea (Panicum maximum) y puntero (Hyparrhemia rufa) fueron temporalmente afectados por el mismo tratamiento. Los resultados indican que el MSMA y otros arsenicales orgánicos pueden ser utilizados en el control selectivo de Maciega en potreros y algunos pastos tropicales

Exact Path-Integral Representations for the TT-Matrix in Nonrelativistic Potential Scattering

Several path integral representations for the $T$-matrix in nonrelativistic potential scattering are given which produce the complete Born series when expanded to all orders and the eikonal approximation if the quantum fluctuations are suppressed. They are obtained with the help of "phantom" degrees of freedom which take away explicit phases that diverge for asymptotic times. Energy conservation is enforced by imposing a Faddeev-Popov-like constraint in the velocity path integral. An attempt is made to evaluate stochastically the real-time path integral for potential scattering and generalizations to relativistic scattering are discussed.Comment: 6 pages, 2 figures. Contribution to the workshop "Relativistic Description of Two- and Three-Body Systems in Nuclear Physics", ETC*, October 19-23, 2009. v2: typo corrected, matches published version + additional reference

New interpretation of arterial stiffening due to cigarette smoking using a structurally motivated constitutive model

Cigarette smoking is the leading self-inflicted risk factor for cardiovascular diseases; it causes arterial stiffening with serious sequelea including atherosclerosis and abdominal aortic aneurysms. This work presents a new interpretation of arterial stiffening caused by smoking based on data published for rat pulmonary arteries. A structurally motivated “four fiber family” constitutive relation was used to fit the available biaxial data and associated best-fit values of material parameters were estimated using multivariate nonlinear regression. Results suggested that arterial stiffening caused by smoking was reflected by consistent increase in an elastin-associated parameter and moreover by marked increase in the collagen-associated parameters. That is, we suggest that arterial stiffening due to cigarette smoking appears to be isotropic, which may allow simpler phenomenological models to capture these effects using a single stiffening parameter similar to the approach in isotropic continuum damage mechanics. There is a pressing need, however, for more detailed histological information coupled with more complete biaxial mechanical data for a broader range of systemic arteries

Vibrational States of the Hydrogen Isotopes on Pd(111)

The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak isotopic dependence of the parallel vibrational transition, and the narrow bandwidths of these states, which imply that atomic hydrogen is localized on a particular surface site on time scales of 100 picoseconds or more. Experiments to resolve ambiguities concerning the present system are suggested.Comment: Surface Science Letters, 302, L305 (1994

Random Series and Discrete Path Integral methods: The Levy-Ciesielski implementation

We perform a thorough analysis of the relationship between discrete and series representation path integral methods, which are the main numerical techniques used in connection with the Feynman-Kac formula. First, a new interpretation of the so-called standard discrete path integral methods is derived by direct discretization of the Feynman-Kac formula. Second, we consider a particular random series technique based upon the Levy-Ciesielski representation of the Brownian bridge and analyze its main implementations, namely the primitive, the partial averaging, and the reweighted versions. It is shown that the n=2^k-1 subsequence of each of these methods can also be interpreted as a discrete path integral method with appropriate short-time approximations. We therefore establish a direct connection between the discrete and the random series approaches. In the end, we give sharp estimates on the rates of convergence of the partial averaging and the reweighted Levy-Ciesielski random series approach for sufficiently smooth potentials. The asymptotic rates of convergence are found to be O(1/n^2), in agreement with the rates of convergence of the best standard discrete path integral techniques.Comment: 20 pages, 4 figures; the two equations before Eq. 14 are corrected; other typos are remove