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DOE OSTI2022

Computing a Stable Distance on Merge Trees

Distances on merge trees facilitate visual comparison of collections of scalar fields. Two desirable properties for these distances to exhibit are 1) the ability to discern between scalar fields which other, less complex topological summaries cannot and 2) to still be robust to perturbations in the dataset. The combination of these two properties, known respectively as stability and discriminativity, has led to theoretical distances which are either thought to be or shown to be computationally complex and thus their implementations have been scarce. In order to design similarity measures on merge trees which are computationally feasible for more complex merge trees, many researchers have elected to loosen the restrictions on at least one of these two properties. The question still remains, however, if there are practical situations where trading these desirable properties is necessary. Here we construct a distance between merge trees which is designed to retain both discriminativity and stability. While our approach can be expensive for large merge trees, we illustrate its use in a setting where the number of nodes is small. This setting can be made more practical since we also provide a proof that persistence simplification increases the outputted distance by at most half of the simplified value. As a result, we demonstrate our distance measure on applications in shape comparison and on detection of periodicity in the von Kármán vortex street.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

A Taylor Expansion-Based Adaptive Design Strategy for Global Surrogate Modeling With Applications in Groundwater Modeling

Global sensitivity analysis (GSA) and uncertainty quantification (UQ) for groundwater modeling are challenging because of the model complexity and significant computational requirements. To reduce the massive computational cost, a cheap-to-evaluate surrogate model is usually constructed to approximate and replace the expensive groundwater models in the GSA and UQ. Constructing an accurate surrogate requires actual model simulations on a number of parameter samples. Thus, a robust experimental design strategy is desired to locate informative samples so as to reduce the computational cost in surrogate construction and consequently to improve the efficiency in the GSA and UQ. In this study, we develop a Taylor expansion-based adaptive design (TEAD) that aims to build an accurate global surrogate model with a small training sample size. TEAD defines a novel hybrid score function to search informative samples, and a robust stopping criterion to terminate the sample search that guarantees the resulted approximation errors satisfy the desired accuracy. The good performance of TEAD in building global surrogate models is demonstrated in seven analytical functions with different dimensionality and complexity in comparison to two widely used experimental design methods. The application of the TEAD-based surrogate method in two groundwater models shows that the TEAD design can effectively improve the computational efficiency of GSA and UQ for groundwater modeling.

58 GEOSCIENCES↗

NASA NTRS1989

The inviscid axisymmetric stability of the supersonic flow along a circular cylinder

The supersonic flow past a thin straight circular cylinder is investigated. The associated boundary layer flow (i.e., the velocity and temperature field) is computed; the asymptotic, far downstream solution is obtained, and compared with the full numerical results. The inviscid, linear, axisymmetric (temporal) stability of this boundary layer is also studied. A so called doubly generalized inflexion condition is derived, which is a condition for the existence of so called subsonic neutral modes. The eigenvalue problem (for the complex wavespeed) is computed for two freestream Mach numbers (2.8 and 3.8), and this reveals that curvature has a profound effect on the stability of the flow. The first unstable inviscid mode is seen to rapidly disappear as curvature is introduced, while the second (and generally the most important) mode suffers a substantially reduced amplification rate.

Duck, Peter W.↗

DOE OSTI2025

Genetic programming for the nuclear many-body problem: a guide

Genetic Programming (GP) is an evolutionary algorithm that generates computer programs, or mathematical expressions, to solve complex problems. In this Guide, we demonstrate how to use GP to develop surrogate models to mitigate the computational costs of modeling atomic nuclei with ever increasing complexity. The computational burden escalates when uncertainty quantification is pursued, or when observables must be globally computed for thousands of nuclei. By studying three models in which the mean field depends on the total particle density self-consistently, we show that by constructing reduced order models supported by GP one can speed up many-body computations by several orders of magnitude with a negligible loss in accuracy.

dimensionality reduction↗

DOE OSTI2022

Automatic Qubit Characterization and Gate Optimization with QubiC

As the size and complexity of a quantum computer increases, quantum bit (qubit) characterization and gate optimization become complex and time-consuming tasks. Current calibration techniques require complicated and verbose measurements to tune up qubits and gates, which cannot easily expand to the large-scale quantum systems. We develop a concise and automatic calibration protocol to characterize qubits and optimize gates using QubiC, which is an open source FPGA (field-programmable gate array) based control and measurement system for superconducting quantum information processors. We propose multi-dimensional loss-based optimization of single-qubit gates and full XY-plane measurement method for the two-qubit CNOT gate calibration. We demonstrate the QubiC automatic calibration protocols are capable of delivering high-fidelity gates on the state-of-the-art transmon-type processor operating at the Advanced Quantum Testbed at Lawrence Berkeley National Laboratory. Finally, the single-qubit and two-qubit Clifford gate infidelities measured by randomized benchmarking are of 4.9(1.1) × 10 -4 and 1.4(3) × 10 -2 , respectively.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

The inviscid axisymmetric stability of the supersonic flow along a circular cylinder

The supersonic flow past a thin straight circular cylinder is investigated. The associated boundary-layer flow (i.e. the velocity and temperature field) is computed; the asymptotic, far downstream solution is obtained, and compared with the full numerical results. The inviscid, linear, axisymmetric (temporal) stability of this boundary layer is also studied. A so-called 'doubly generalized' inflexion condition is derived, which is a condition for the existence of so-called 'subsonic' neutral modes. The eigenvalue problem (for the complex wavespeed) is computed for two free-stream Mach numbers (2.8 and 3.8), and this reveals that curvature has a profound effect on the stability of the flow. The first unstable inviscid mode is seen to disappear rapidly as curvature is introduced, while the second (and generally the most important) mode suffers a substantially reduced amplification rate.

Duck, Peter W.↗

NASA NTRS2010

Multi Sector Planning Tools for Trajectory-Based Operations

This paper discusses a suite of multi sector planning tools for trajectory-based operations that were developed and evaluated in the Airspace Operations Laboratory (AOL) at the NASA Ames Research Center. The toolset included tools for traffic load and complexity assessment as well as trajectory planning and coordination. The situation assessment tools included an integrated suite of interactive traffic displays, load tables, load graphs, and dynamic aircraft filters. The planning toolset allowed for single and multi aircraft trajectory planning and data communication-based coordination of trajectories between operators. Also newly introduced was a real-time computation of sector complexity into the toolset that operators could use in lieu of aircraft count to better estimate and manage sector workload, especially in situations with convective weather. The tools were used during a joint NASA/FAA multi sector planner simulation in the AOL in 2009 that had multiple objectives with the assessment of the effectiveness of the tools being one of them. Current air traffic control operators who were experienced as area supervisors and traffic management coordinators used the tools throughout the simulation and provided their usefulness and usability ratings in post simulation questionnaires. This paper presents these subjective assessments as well as the actual usage data that was collected during the simulation. The toolset was rated very useful and usable overall. Many elements received high scores by the operators and were used frequently and successfully. Other functions were not used at all, but various requests for new functions and capabilities were received that could be added to the toolset.

Prevot, Thomas↗

NASA NTRS1994

Hybrid structured/unstructured grid computations for the F/A-18 at high angle of attack

At high angles of attack, vortical flows play a crucial role in the maintenance of lift for fighter aircraft. However, under certain conditions, the vortical flow can have an adverse effect on the aircraft. On the F/A-18 the LEX vortex can impinge on the tail; at high angles of attack the unsteady flow from vortex bursting can cause structural fatigue on the vertical tails. At high angles of attack, the flow field can be quite complex, and a computational analysis challenging. A full configuration analysis with viscous structured grids can be computationally expensive and the task of generating the requisite grids can be quite difficult. To mitigate these difficulties and provide a medium-fidelity analysis tool, a hybrid structured/unstructured approach was adopted for this work. In this analysis, the formation and roll-up of the LEX vortex is computed with a structured Navier-Stokes solver, and the resulting vortex propagated downstream with an unstructured Euler solver.

Robert T Biedron↗

NASA NTRS1992

Development of a 3-D upwind PNS code for chemically reacting hypersonic flowfields

Two new parabolized Navier-Stokes (PNS) codes were developed to compute the three-dimensional, viscous, chemically reacting flow of air around hypersonic vehicles such as the National Aero-Space Plane (NASP). The first code (TONIC) solves the gas dynamic and species conservation equations in a fully coupled manner using an implicit, approximately-factored, central-difference algorithm. This code was upgraded to include shock fitting and the capability of computing the flow around complex body shapes. The revised TONIC code was validated by computing the chemically-reacting (M(sub infinity) = 25.3) flow around a 10 deg half-angle cone at various angles of attack and the Ames All-Body model at 0 deg angle of attack. The results of these calculations were in good agreement with the results from the UPS code. One of the major drawbacks of the TONIC code is that the central-differencing of fluxes across interior flowfield discontinuities tends to introduce errors into the solution in the form of local flow property oscillations. The second code (UPS), originally developed for a perfect gas, has been extended to permit either perfect gas, equilibrium air, or nonequilibrium air computations. The code solves the PNS equations using a finite-volume, upwind TVD method based on Roe's approximate Riemann solver that was modified to account for real gas effects. The dissipation term associated with this algorithm is sufficiently adaptive to flow conditions that, even when attempting to capture very strong shock waves, no additional smoothing is required. For nonequilibrium calculations, the code solves the fluid dynamic and species continuity equations in a loosely-coupled manner. This code was used to calculate the hypersonic, laminar flow of chemically reacting air over cones at various angles of attack. In addition, the flow around the McDonnel Douglas generic option blended-wing-body was computed and comparisons were made between the perfect gas, equilibrium air, and the nonequilibrium air results.

Tannehill, J. C.↗

NASA NTRS2001

The Need for Optical Means as an Alternative for Electronic Computing

An increasing demand for faster computers is rapidly growing to encounter the fast growing rate of Internet, space communication, and robotic industry. Unfortunately, the Very Large Scale Integration technology is approaching its fundamental limits beyond which the device will be unreliable. Optical interconnections and optical integrated circuits are strongly believed to provide the way out of the extreme limitations imposed on the growth of speed and complexity of nowadays computations by conventional electronics. This paper demonstrates two ultra-fast, all-optical logic gates and a high-density storage medium, which are essential components in building the future optical computer.

Adbeldayem, Hossin↗

NASA NTRS1979

A look at computer system selection criteria

There is no difficulty in identifying the criteria involved in the computer selection process; complexity arises in objectively evaluating various candidate configurations against the criteria, based on the user's specific needs. A model for formalizing the selection process consists of two major steps: verifying that the candidate configuration is adequate to the user's programming requirements, and determining an overall system evaluation rating based on cost, usability, adaptability, and availability. A 36 step instruction for computer sizing evaluation is included in the appendix along with a sample application of the configuration adequacy model. Selection criteria and the weighting process are also discussed.

Poole, E. W.↗

NASA NTRS1986

An implicit flux-difference splitting scheme for three-dimensional, incompressible Navier-Stokes solutions to leading edge vortex flows

A new, implicit finite-difference scheme designed to solve the conservative, flux-difference split Navier-Stokes equations is used to compute incompressible vortex flows around delta wings. The completely vectorizable hybrid algorithm is constructed in delta form for steady state solutions independent of the time-step sizes. The scheme combines approximate factorization in crossflow planes with a symmetric planar Gauss-Seidel relaxation in the remaining spatial direction. The governing equations are solved in curvilinear, body-fitted coordinates for treating complex geometries. The computed flow field results are compared with other theoretical and experimental data.

Hartwich, P.-M.↗

NASA NTRS2011

Man-Machine Integration Design and Analysis System (MIDAS) v5: Augmentations, Motivations, and Directions for Aeronautics Applications

As automation and advanced technologies are introduced into transport systems ranging from the Next Generation Air Transportation System termed NextGen, to the advanced surface transportation systems as exemplified by the Intelligent Transportations Systems, to future systems designed for space exploration, there is an increased need to validly predict how the future systems will be vulnerable to error given the demands imposed by the assistive technologies. One formalized approach to study the impact of assistive technologies on the human operator in a safe and non-obtrusive manner is through the use of human performance models (HPMs). HPMs play an integral role when complex human-system designs are proposed, developed, and tested. One HPM tool termed the Man-machine Integration Design and Analysis System (MIDAS) is a NASA Ames Research Center HPM software tool that has been applied to predict human-system performance in various domains since 1986. MIDAS is a dynamic, integrated HPM and simulation environment that facilitates the design, visualization, and computational evaluation of complex man-machine system concepts in simulated operational environments. The paper will discuss a range of aviation specific applications including an approach used to model human error for NASA s Aviation Safety Program, and what-if analyses to evaluate flight deck technologies for NextGen operations. This chapter will culminate by raising two challenges for the field of predictive HPMs for complex human-system designs that evaluate assistive technologies: that of (1) model transparency and (2) model validation.

Gore, Brian F.↗

DOE OSTI2018

Stochastic Simulation of Complex Fluid Flows (Progress Report for period 07/01/2016 - 06/30/2018)

At a microscopic scale, fluids are composed of molecules whose positions and velocities are random. This gives rise to thermal fluctuations that span the whole range of scales from the microscopic through the mesoscopic, and even the macroscopic. The inclusion of thermal fluctuations is crucial in multi-scale models, which are an important theme in the research program of the DOE Office of Science, and in particular the ASCR Applied Mathematics program's priority focus area on modeling of complex systems involving processes that span vastly different time and/or length scales. In this five-year Early Career project, the PI Aleksandar Donev and collaborators developed computational algorithms for modeling complex fluid mixtures at small scales using a formulation based on fluctuating hydrodynamics. Novel computational methods were developed to model complex fluids with increasing physical complexity, starting from binary miscible and immiscible mixtures, going through multispecies non-reactive and reactive mixtures, and culminating with reactive electrolytes mixtures of neutral molecules and ions. In close collaboration with the group of John Bell at Lawrence Berkeley National Laboratory, the methods were implemented in a scalable computational framework suitable for modern parallel supercomputers, and made publicly available on github. A number of physical examples in which giant nonequilibrium fluctuations are improtant were studied, with a special focus on instabilities at a liquid-liquid interface driven by gravity, diffusion, reactions, and/or electric fields. The methods and codes developed in this project are expected to enable other novel applications in the DOE Basic Energy Sciences program, and engineering sciences more broadly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies. Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Towards a Scalable and Adaptive Application Support Platform for Large-Scale Distributed E-Sciences in High-Performance Network Environments

The advent of large-scale collaborative scientific applications has demonstrated the potential for broad scientific communities to pool globally distributed resources to produce unprecedented data acquisition, movement, and analysis. System resources including supercomputers, data repositories, computing facilities, network infrastructures, storage systems, and display devices have been increasingly deployed at national laboratories and academic institutes. These resources are typically shared by large communities of users over Internet or dedicated networks and hence exhibit an inherent dynamic nature in their availability, accessibility, capacity, and stability. Scientific applications using either experimental facilities or computation-based simulations with various physical, chemical, climatic, and biological models feature diverse scientific workflows as simple as linear pipelines or as complex as a directed acyclic graphs, which must be executed and supported over wide-area networks with massively distributed resources. Application users oftentimes need to manually configure their computing tasks over networks in an ad hoc manner, hence significantly limiting the productivity of scientists and constraining the utilization of resources. The success of these large-scale distributed applications requires a highly adaptive and massively scalable workflow platform that provides automated and optimized computing and networking services. This project is to design and develop a generic Scientific Workflow Automation and Management Platform (SWAMP), which contains a web-based user interface specially tailored for a target application, a set of user libraries, and several easy-to-use computing and networking toolkits for application scientists to conveniently assemble, execute, monitor, and control complex computing workflows in heterogeneous high-performance network environments. SWAMP will enable the automation and management of the entire process of scientific workflows with the convenience of a few mouse clicks while hiding the implementation and technical details from end users. Particularly, we will consider two types of applications with distinct performance requirements: data-centric and service-centric applications. For data-centric applications, the main workflow task involves large-volume data generation, catalog, storage, and movement typically from supercomputers or experimental facilities to a team of geographically distributed users; while for service-centric applications, the main focus of workflow is on data archiving, preprocessing, filtering, synthesis, visualization, and other application-specific analysis. We will conduct a comprehensive comparison of existing workflow systems and choose the best suited one with open-source code, a flexible system structure, and a large user base as the starting point for our development. Based on the chosen system, we will develop and integrate new components including a black box design of computing modules, performance monitoring and prediction, and workflow optimization and reconfiguration, which are missing from existing workflow systems. A modular design for separating specification, execution, and monitoring aspects will be adopted to establish a common generic infrastructure suited for a wide spectrum of science applications. We will further design and develop efficient workflow mapping and scheduling algorithms to optimize the workflow performance in terms of minimum end-to-end delay, maximum frame rate, and highest reliability. We will develop and demonstrate the SWAMP system in a local environment, the grid network, and the 100Gpbs Advanced Network Initiative (ANI) testbed. The demonstration will target scientific applications in climate modeling and high energy physics and the functions to be demonstrated include workflow deployment, execution, steering, and reconfiguration. Throughout the project period, we will work closely with the science communities in the fields of climate modeling and high energy physics including Spallation Neutron Source (SNS) and Large Hadron Collider (LHC) projects to mature the system for production use.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Thermal Energy Transport in Oxide Nuclear Fuel

To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO 2 ), and one advanced fuel candidate material, thorium dioxide (ThO 2 ). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuels. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts in these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Steady-State Calibration of a Diesel Engine in Computational Fluid Dynamics Using a Graphical Processing Unit-Based Chemistry Solver

The prospect of analysis-driven precalibration of a modern diesel engine is extremely valuable in order to significantly reduce hardware investments and accelerate engine designs compliant with stricter fuel economy regulations. Advanced modeling tools, such as CFD, are often used with the goal of streamlining significant portions of the calibration process. The success of the methodology largely relies on the accuracy of analytical predictions, especially engine-out emissions. However, the effectiveness of CFD simulation tools for in-cylinder engine combustion is often compromised by the complexity, accuracy, and computational overhead of detailed chemical kinetics necessary for combustion calculations. The standard approach has been to use skeletal kinetic mechanisms (~50 species), which consume acceptable computational time but with degraded accuracy. In this work, a comprehensive demonstration and validation of the analytical precalibration process is presented for a passenger car diesel engine using CFD simulations and a graphical processing unit (GPU)-based chemical kinetics solver (Zero-RK, developed at Lawrence Livermore National Laboratory, Livermore, CA) on high performance computing resources to enable the use of detailed kinetic mechanisms. Diesel engine combustion computations have been conducted over 600 operating points spanning in-vehicle speed-load map, using massively parallel ensemble simulation sets on the Titan supercomputer located at the Oak Ridge Leadership Computing Facility. The results with different mesh resolutions have been analyzed to compare differences in combustion and emissions (NOx, carbon monoxide CO, unburned hydrocarbons (UHC), and smoke) with actual engine measurements. The results show improved agreement in combustion and NOx predictions with a large n-heptane mechanism consisting of 144 species and 900 reactions with refined mesh resolution; however, agreement in CO, UHC, and smoke remains a challenge.

42 ENGINEERING↗