Material response to dynamic loading is often dominated by microstructure (grain structure, porosity, inclusions, defects). An example critically important to Sandia's mission is dynamic strength of polycrystalline metals where heterogeneities lead to localization of deformation and loss of shear strength. Microstructural effects are of broad importance to the scientific community and several institutions within DoD and DOE; however, current models rely on inaccurate assumptions about mechanisms at the sub-continuum or mesoscale. Consequently, there is a critical need for accurate and robust methods for modeling heterogeneous material response at this lower length scale. This report summarizes work performed as part of an LDRD effort (FY11 to FY13; project number 151364) to meet these needs.
We review the edge element formulation for describing the kinematics of hyperelastic solids. This approach is used to frame the problem of remapping the inverse deformation gradient for Arbitrary Lagrangian-Eulerian (ALE) simulations of solid dynamics. For hyperelastic materials, the stress state is completely determined by the deformation gradient, so remapping this quantity effectively updates the stress state of the material. A method, inspired by the constrained transport remap in electromagnetics, is reviewed, according to which the zero-curl constraint on the inverse deformation gradient is implicitly satisfied. Open issues related to the accuracy of this approach are identified. An optimization-based approach is implemented to enforce positivity of the determinant of the deformation gradient. The efficacy of this approach is illustrated with numerical examples.
We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling quantum devices, particularly silicon double quantum dots (DQDs) developed for quantum qubits. The simulator has three di erentiating features: (i) its core contains nonlinear Poisson, e ective mass Schrodinger, and Con guration Interaction solvers that have massively parallel capability for high simulation throughput, and can be run individually or combined self-consistently for 1D/2D/3D quantum devices; (ii) the core solvers show superior convergence even at near-zero-Kelvin temperatures, which is critical for modeling quantum computing devices; (iii) it couples with an optimization engine Dakota that enables optimization of gate voltages in DQDs for multiple desired targets. The Poisson solver includes Maxwell- Boltzmann and Fermi-Dirac statistics, supports Dirichlet, Neumann, interface charge, and Robin boundary conditions, and includes the e ect of dopant incomplete ionization. The solver has shown robust nonlinear convergence even in the milli-Kelvin temperature range, and has been extensively used to quickly obtain the semiclassical electrostatic potential in DQD devices. The self-consistent Schrodinger-Poisson solver has achieved robust and monotonic convergence behavior for 1D/2D/3D quantum devices at very low temperatures by using a predictor-correct iteration scheme. The QCAD simulator enables the calculation of dot-to-gate capacitances, and comparison with experiment and between solvers. It is observed that computed capacitances are in the right ballpark when compared to experiment, and quantum con nement increases capacitance when the number of electrons is xed in a quantum dot. In addition, the coupling of QCAD with Dakota allows to rapidly identify which device layouts are more likely leading to few-electron quantum dots. Very efficient QCAD simulations on a large number of fabricated and proposed Si DQDs have made it possible to provide fast feedback for design comparison and optimization.
Power and Energy have been identified as a first order challenge for future extreme scale high performance computing (HPC) systems. In practice the breakthroughs will need to be provided by the hardware vendors. But to make the best use of the solutions in an HPC environment, it will likely require periodic tuning by facility operators and software components. This document describes the actions and interactions needed to maximize power resources. It strives to cover the entire operational space in which an HPC system occupies. The descriptions are presented as formal use cases, as documented in the Unified Modeling Language Specification [1]. The document is intended to provide a common understanding to the HPC community of the necessary management and control capabilities. Assuming a common understanding can be achieved, the next step will be to develop a set of Application Programing Interfaces (APIs) to which hardware vendors and software developers could utilize to steer power consumption.
People responding to high-consequence national-security situations need tools to help them make the right decision quickly. The dynamic, time-critical, and ever-changing nature of these situations, especially those involving an adversary, require models of decision support that can dynamically react as a situation unfolds and changes. Automated knowledge capture is a key part of creating individualized models of decision making in many situations because it has been demonstrated as a very robust way to populate computational models of cognition. However, existing automated knowledge capture techniques only populate a knowledge model with data prior to its use, after which the knowledge model is static and unchanging. In contrast, humans, including our national-security adversaries, continually learn, adapt, and create new knowledge as they make decisions and witness their effect. This artificial dichotomy between creation and use exists because the majority of automated knowledge capture techniques are based on traditional batch machine-learning and statistical algorithms. These algorithms are primarily designed to optimize the accuracy of their predictions and only secondarily, if at all, concerned with issues such as speed, memory use, or ability to be incrementally updated. Thus, when new data arrives, batch algorithms used for automated knowledge capture currently require significant recomputation, frequently from scratch, which makes them ill suited for use in dynamic, timecritical, high-consequence decision making environments. In this work we seek to explore and expand upon the capabilities of dynamic, incremental models that can adapt to an ever-changing feature space.
22nd Annual Conference on Behavior Representation in Modeling and Simulation, BRiMS 2013 - Co-located with the International Conference on Cognitive Modeling
Modeling agent behaviors in complex task environments requires the agent to be sensitive to complex stimuli such as the positions and actions of varying numbers of other entities. Entity state updates may be received asynchronously rather than on a coordinated clock signal, so the world state must be estimated based on the most recent information available for each entity. The simulation environment is likely to be distributed across several computers over a network. This paper presents the Relational Blackboard (RBB), which is a framework developed to address these needs with clarity and efficiency. The purpose of this paper is to explain the concepts used to represent and process spatio-temporal data in the RBB framework so researchers in related areas can apply the concepts and software to their own problems of interest; detailed description of our own research will be found in other papers. The software is freely available under the BSD open-source license at http://rbb.sandia.gov.