The 1999 Center for Simulation of Dynamic Response in Materials Annual Technical Report

Introduction: This annual report describes research accomplishments for FY 99 of the Center for Simulation of Dynamic Response of Materials. The Center is constructing a virtual shock physics facility in which the full three dimensional response of a variety of target materials can be computed for a wide range of compressive, ten- sional, and shear loadings, including those produced by detonation of energetic materials. The goals are to facilitate computation of a variety of experiments in which strong shock and detonation waves are made to impinge on targets consisting of various combinations of materials, compute the subsequent dy- namic response of the target materials, and validate these computations against experimental data

Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project

The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communicationComment: 6 pages. Submission to WSSSPE

Accurate exchange-correlation energies for the warm dense electron gas

Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the $k$-space configuration path-integral formalism disagree by up to $\sim$$10$\% at certain reduced temperatures $T/T_F \le 0.5$ and densities $r_s \le 1$. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that DMQMC can calculate free energies directly and present exact free energies for $T/T_F \ge 1$ and $r_s \le 2$.Comment: Accepted version: added free energy data and restructured text. Now includes supplementary materia

Assessment of non-contacting optical methods to measure wear and surface roughness in ceramic total disc replacements

This study presents a method for measuring the low volumetric wear expected in ceramic total disc replacements, which can be used to replace intervertebral discs in the spine, using non-contacting optical methods. Alumina-on-alumina ball-on-disc tests were conducted with test conditions approximating those of cervical (neck region of the spine) total disc replacement wear tests. The samples were then scanned using a three-dimensional non-contacting optical profilometer and the data used to measure surface roughness and develop a method for measuring the wear volume. The results showed that the magnification of the optical lens affected the accuracy of both the surface roughness and wear volume measurements. The method was able to successfully measure wear volumes of 0.0001mm3, which corresponds to a mass of 0.0001 mg, which would have been undetectable using the gravimetric method. A further advantage of this method is that with one scan the user can measure changes in surface topography, volumetric wear and the location of the wear on the implant surface. This method could also be applied to more severe wear, other types of orthopaedic implants and different materials