Publications

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We lay the foundation for a benchmarking methodology for assessing current and future quantum computers. We pose and begin addressing fundamental questions about how to fairly compare computational devices at vastly different stages of technological maturity. We critically evaluate and offer our own contributions to current quantum benchmarking efforts, in particular those involving adiabatic quantum computation and the Adiabatic Quantum Optimizers produced by D-Wave Systems, Inc. We find that the performance of D-Wave's Adiabatic Quantum Optimizers scales roughly on par with classical approaches for some hard combinatorial optimization problems; however, architectural limitations of D-Wave devices present a significant hurdle in evaluating real-world applications. In addition to identifying and isolating such limitations, we develop algorithmic tools for circumventing these limitations on future D-Wave devices, assuming they continue to grow and mature at an exponential rate for the next several years.

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This report summarizes the first year’s effort on the Enceladus project, under which Sandia was asked to evaluate the potential advantages of adiabatic quantum computing for analyzing large data sets in the near future, 5-to-10 years from now. We were not specifically evaluating the machine being sold by D-Wave Systems, Inc; we were asked to anticipate what future adiabatic quantum computers might be able to achieve. While realizing that the greatest potential anticipated from quantum computation is still far into the future, a special purpose quantum computing capability, Adiabatic Quantum Optimization (AQO), is under active development and is maturing relatively rapidly; indeed, D-Wave Systems Inc. already offers an AQO device based on superconducting flux qubits. The AQO architecture solves a particular class of problem, namely unconstrained quadratic Boolean optimization. Problems in this class include many interesting and important instances. Because of this, further investigation is warranted into the range of applicability of this class of problem for addressing challenges of analyzing big data sets and the effectiveness of AQO devices to perform specific analyses on big data. Further, it is of interest to also consider the potential effectiveness of anticipated special purpose adiabatic quantum computers (AQCs), in general, for accelerating the analysis of big data sets. The objective of the present investigation is an evaluation of the potential of AQC to benefit analysis of big data problems in the next five to ten years, with our main focus being on AQO because of its relative maturity. We are not specifically assessing the efficacy of the D-Wave computing systems, though we do hope to perform some experimental calculations on that device in the sequel to this project, at least to provide some data to compare with our theoretical estimates.

We summarize the presentations and break out session discussions from the in-house workshop that was held on 11 July 2013 to acquaint a wider group of Sandians with the Beyond Moore Computing research challenge.

We report on the requirements workshop for a new project, the International Shock-Wave database (ISWdb), which was held October 31 - November 2, 2011, at GSI, Darmstadt, Germany. Participants considered the idea of this database, its structure, technical requirements, content, and principles of operation. This report presents the consensus conclusions from the workshop, key discussion points, and the goals and plan for near-term and intermediate-term development of the ISWdb. The main points of consensus from the workshop were: (1) This international database is of interest and of practical use for the shock-wave and high pressure physics communities; (2) Intermediate state information and off-Hugoniot information is important and should be included in ISWdb; (3) Other relevant high pressure and auxiliary data should be included to the database, in the future; (4) Information on the ISWdb needs to be communicated, broadly, to the research community; and (5) Operating structure will consist of an Advisory Board, subject-matter expert Moderators to vet submitted data, and the database Project Team. This brief report is intended to inform the shock-wave research community and interested funding agencies about the project, as its success, ultimately, depends on both of these groups finding sufficient value in the database to use it, contribute to it, and support it.

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This report summarizes activities undertaken during FY08-FY10 for the LDRD Peridynamics as a Rigorous Coarse-Graining of Atomistics for Multiscale Materials Design. The goal of our project was to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. The goal of our project is to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. Our coarse-graining overcomes the intrinsic limitation of coupling atomistics with classical continuum mechanics via the FEM (finite element method), SPH (smoothed particle hydrodynamics), or MPM (material point method); namely, that classical continuum mechanics assumes a local force interaction that is incompatible with the nonlocal force model of atomistic methods. Therefore FEM, SPH, and MPM inherit this limitation. This seemingly innocuous dichotomy has far reaching consequences; for example, classical continuum mechanics cannot resolve the short wavelength behavior associated with atomistics. Other consequences include spurious forces, invalid phonon dispersion relationships, and irreconcilable descriptions/treatments of temperature. We propose a statistically based coarse-graining of atomistics via peridynamics and so develop a first of a kind mesoscopic capability to enable consistent, thermodynamically sound, atomistic-to-continuum (AtC) multiscale material simulation. Peridynamics (PD) is a microcontinuum theory that assumes nonlocal forces for describing long-range material interaction. The force interactions occurring at finite distances are naturally accounted for in PD. Moreover, PDs nonlocal force model is entirely consistent with those used by atomistics methods, in stark contrast to classical continuum mechanics. Hence, PD can be employed for mesoscopic phenomena that are beyond the realms of classical continuum mechanics and atomistic simulations, e.g., molecular dynamics and density functional theory (DFT). The latter two atomistic techniques are handicapped by the onerous length and time scales associated with simulating mesoscopic materials. Simulating such mesoscopic materials is likely to require, and greatly benefit from multiscale simulations coupling DFT, MD, PD, and explicit transient dynamic finite element methods FEM (e.g., Presto). The proposed work fills the gap needed to enable multiscale materials simulations.

We implemented two numerical simulation capabilities essential to reliably predicting the effect of non-ideal explosives (NXs). To begin to be able to treat the multiple, competing, multi-step reaction paths and slower kinetics of NXs, Sandia's CTH shock physics code was extended to include the TIGER thermochemical equilibrium solver as an in-line routine. To facilitate efficient exploration of reaction pathways that need to be identified for the CTH simulations, we implemented in Sandia's LAMMPS molecular dynamics code the MSST method, which is a reactive molecular dynamics technique for simulating steady shock wave response. Our preliminary demonstrations of these two capabilities serve several purposes: (i) they demonstrate proof-of-principle for our approach; (ii) they provide illustration of the applicability of the new functionality; and (iii) they begin to characterize the use of the new functionality and identify where improvements will be needed for the ultimate capability to meet national security needs. Next steps are discussed.

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We report our conclusions in support of the FY 2003 Science and Technology Milestone ST03-3.5. The goal of the milestone was to develop a research plan for expanding Sandia's capabilities in materials modeling and simulation. From inquiries and discussion with technical staff during FY 2003 we conclude that it is premature to formulate the envisioned coordinated research plan. The more appropriate goal is to develop a set of computational tools for making scale transitions and accumulate experience with applying these tools to real test cases so as to enable us to attack each new problem with higher confidence of success.

This document describes the implementation of periodic boundary conditions in the ALEGRA finite element code. ALEGRA is an arbitrary Lagrangian-Eulerian multi-physics code with both explicit and implicit numerical algorithms. The periodic boundary implementation requires a consistent set of boundary input sets which are used to describe virtual periodic regions. The implementation is noninvasive to the majority of the ALEGRA coding and is based on the distributed memory parallel framework in ALEGRA. The technique involves extending the ghost element concept for interprocessor boundary communications in ALEGRA to additionally support on- and off-processor periodic boundary communications. The user interface, algorithmic details and sample computations are given.

In this combination background and position paper, the authors argue that careful work is needed to develop accurate methods for relating the results of fine-scale numerical simulations of material processes to meaningful values of macroscopic properties for use in constitutive models suitable for finite element solid mechanics simulations. To provide a definite context for this discussion, the problem is couched in terms of the lack of general objective criteria for identifying the size of the representative volume (RV) of a material. The objective of this report is to lay out at least the beginnings of an approach for applying results and methods from statistical physics to develop concepts and tools necessary for determining the RV size, as well as alternatives to RV volume-averaging for situations in which the RV is unmanageably large. The background necessary to understand the pertinent issues and statistical physics concepts is presented.

Preliminary work is presented on an effort to generate synthetic constitutive data for random composite materials. The long-ranged goal is to use the overall response determined from finite element simulations of representative volumes (RV) of the heterogeneous material to construct a homogenized constitutive model. A simple composite of a matrix containing polydispersed spheres was chosen as the first configuration to simulate. Here the accuracy of the numerical simulation tools is tested by determining effective elastic constants of the ordered elastic composite in which equal-sized spheres are arranged in each of three cubic lattice configurations. The resulting anisotropic effective elastic constant values agree with theoretical results to better than 10%, with typical agreement being better than 4%.

Numerical simulations of dynamic uniaxial strain loading of fiber-reinforced composites are presented that illustrate the wide range of deformation mechanisms that can be captured using a micromechanics-based homogenization technique as the material model in existing continuum mechanics computer programs. Enhancements to the material model incorporate high strain-rate plastic response, elastic nonlinearity, and rate-dependent strength degradation due to material damage, fiber debonding, and delamination. These make the model relevant to designing composite structural components for crash safety, armor, and munitions applications.