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DOE OSTI2022

Quantum model learning agent: characterisation of quantum systems through machine learning

Accurate models of real quantum systems are important for investigating their behaviour, yet are difficult to distil empirically. Here, we report an algorithm—the quantum model learning agent (QMLA)—to reverse engineer Hamiltonian descriptions of a target system. We test the performance of QMLA on a number of simulated experiments, demonstrating several mechanisms for the design of candidate Hamiltonian models and simultaneously entertaining numerous hypotheses about the nature of the physical interactions governing the system under study. QMLA is shown to identify the true model in the majority of instances, when provided with limited a priori information, and control of the experimental setup. Our protocol can explore Ising, Heisenberg and Hubbard families of models in parallel, reliably identifying the family which best describes the system dynamics. We demonstrate QMLA operating on large model spaces by incorporating a genetic algorithm to formulate new hypothetical models. The selection of models whose features propagate to the next generation is based upon an objective function inspired by the Elo rating scheme, typically used to rate competitors in games such as chess and football. In all instances, our protocol finds models that exhibit F 1 score ≥ 0.88 when compared with the true model, and it precisely identifies the true model in 72% of cases, whilst exploring a space of over 250 000 potential models. By testing which interactions actually occur in the target system, QMLA is a viable tool for both the exploration of fundamental physics and the characterisation and calibration of quantum devices.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2011

Meta-RaPS Algorithm for the Aerial Refueling Scheduling Problem

The Aerial Refueling Scheduling Problem (ARSP) can be defined as determining the refueling completion times for each fighter aircraft (job) on multiple tankers (machines). ARSP assumes that jobs have different release times and due dates, The total weighted tardiness is used to evaluate schedule's quality. Therefore, ARSP can be modeled as a parallel machine scheduling with release limes and due dates to minimize the total weighted tardiness. Since ARSP is NP-hard, it will be more appropriate to develop a ppro~imate or heuristic algorithm to obtain solutions in reasonable computation limes. In this paper, Meta-Raps-ATC algorithm is implemented to create high quality solutions. Meta-RaPS (Meta-heuristic for Randomized Priority Search) is a recent and promising meta heuristic that is applied by introducing randomness to a construction heuristic. The Apparent Tardiness Rule (ATC), which is a good rule for scheduling problems with tardiness objective, is used to construct initial solutions which are improved by an exchanging operation. Results are presented for generated instances.

Kaplan, Sezgin↗

NASA NTRS2006

Single- and Multiple-Objective Optimization with Differential Evolution and Neural Networks

Genetic and evolutionary algorithms have been applied to solve numerous problems in engineering design where they have been used primarily as optimization procedures. These methods have an advantage over conventional gradient-based search procedures became they are capable of finding global optima of multi-modal functions and searching design spaces with disjoint feasible regions. They are also robust in the presence of noisy data. Another desirable feature of these methods is that they can efficiently use distributed and parallel computing resources since multiple function evaluations (flow simulations in aerodynamics design) can be performed simultaneously and independently on ultiple processors. For these reasons genetic and evolutionary algorithms are being used more frequently in design optimization. Examples include airfoil and wing design and compressor and turbine airfoil design. They are also finding increasing use in multiple-objective and multidisciplinary optimization. This lecture will focus on an evolutionary method that is a relatively new member to the general class of evolutionary methods called differential evolution (DE). This method is easy to use and program and it requires relatively few user-specified constants. These constants are easily determined for a wide class of problems. Fine-tuning the constants will off course yield the solution to the optimization problem at hand more rapidly. DE can be efficiently implemented on parallel computers and can be used for continuous, discrete and mixed discrete/continuous optimization problems. It does not require the objective function to be continuous and is noise tolerant. DE and applications to single and multiple-objective optimization will be included in the presentation and lecture notes. A method for aerodynamic design optimization that is based on neural networks will also be included as a part of this lecture. The method offers advantages over traditional optimization methods. It is more flexible than other methods in dealing with design in the context of both steady and unsteady flows, partial and complete data sets, combined experimental and numerical data, inclusion of various constraints and rules of thumb, and other issues that characterize the aerodynamic design process. Neural networks provide a natural framework within which a succession of numerical solutions of increasing fidelity, incorporating more realistic flow physics, can be represented and utilized for optimization. Neural networks also offer an excellent framework for multiple-objective and multi-disciplinary design optimization. Simulation tools from various disciplines can be integrated within this framework and rapid trade-off studies involving one or many disciplines can be performed. The prospect of combining neural network based optimization methods and evolutionary algorithms to obtain a hybrid method with the best properties of both methods will be included in this presentation. Achieving solution diversity and accurate convergence to the exact Pareto front in multiple objective optimization usually requires a significant computational effort with evolutionary algorithms. In this lecture we will also explore the possibility of using neural networks to obtain estimates of the Pareto optimal front using non-dominated solutions generated by DE as training data. Neural network estimators have the potential advantage of reducing the number of function evaluations required to obtain solution accuracy and diversity, thus reducing cost to design.

Rai, Man Mohan↗

NASA NTRS1990

An upwind-biased, point-implicit relaxation algorithm for viscous, compressible perfect-gas flows

An upwind-biased, point-implicit relaxation algorithm for obtaining the numerical solution to the governing equations for three-dimensional, viscous, compressible, perfect-gas flows is described. The algorithm is derived using a finite-volume formulation in which the inviscid components of flux across cell walls are described with Roe's averaging and Harten's entropy fix with second-order corrections based on Yee's Symmetric Total Variation Diminishing scheme. Viscous terms are discretized using central differences. The relaxation strategy is well suited for computers employing either vector or parallel architectures. It is also well suited to the numerical solution of the governing equations on unstructured grids. Because of the point-implicit relaxation strategy, the algorithm remains stable at large Courant numbers without the necessity of solving large, block tri-diagonal systems. Convergence rates and grid refinement studies are conducted for Mach 5 flow through an inlet with a 10 deg compression ramp and Mach 14 flow over a 15 deg ramp. Predictions for pressure distributions, surface heating, and aerodynamics coefficients compare well with experiment data for Mach 10 flow over a blunt body.

Gnoffo, Peter A.↗

DOE OSTI2020

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems can easily exceed the capacity of a single compute node, thus must be solved on distributed-memory parallel computers. We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). On top of cuBLAS-based GPU offloading, we add a CUDA kernel to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. Furthermore, we benchmark the performance of this GPU-accelerated eigensolver on two hybrid CPU–GPU architectures, namely a compute cluster based on Intel Xeon Gold CPUs and NVIDIA Volta GPUs, and the Summit supercomputer based on IBM POWER9 CPUs and NVIDIA Volta GPUs. Consistent with previous benchmarks on CPU-only architectures, the GPU-accelerated two-stage solver exhibits a parallel performance superior to the one-stage counterpart. Finally, we demonstrate the performance of the GPU-accelerated eigensolver developed in this work for routine semi-local KS-DFT calculations comprising thousands of atoms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Distributed Outage Detection in Power Distribution Networks

Real time topology knowledge is essential for situational awareness of power distribution networks. Line outages change the topology of a distribution network. Hence, outage detection is an important task. Most of the existing outage detection algorithms are centralized, in which sensors communicate their data to a control center which performs outage detection using the received data. However, with the increasing size of the distribution network and with different areas of the network being monitored by different operators, communication is a bottleneck and scalability is a major concern. To address these issues, we propose a novel outage detection algorithm using a divide and conquer approach. First, we divide a distribution network into sub-networks, such that outage detection can be run in parallel in each sub-network independently ensuring scalability to large networks. Further, to reduce the latency, bandwidth and attenuation challenges associated with communications in a large network, we divide each sub-network into multiple control areas which communicate only with their neighbors. We employ a distributed iterative load estimation across the control areas of each sub-network and then use the load estimate for local outage detection in each control area. Here, the performance of our algorithm is evaluated for multiple feeder models and compared against traditional centralized outage detection algorithms.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Fluid dynamic and thermal performance of a slotted cylinder at low Reynolds number

The fluid dynamic and thermal performance of a circular cylinder with a slot parallel to the flow is numerically investigated. The study utilized the semi-implicit finite volume multi-material algorithm MPM-ICE, a component of the Uintah framework. The normalized slot width s/D ranges from 0.1 - 0.3, introducing an additional heat transfer surface area between ~ 10 and ~ 50%, and a mass reduction between ~ 13 and ~ 38% in the cylinder. We assumed two-dimensional incompressible flow and simulated a Reynolds number Re D between 100 and 1000. The slotted cylinders are found to have a total drag force reduction up to ~ 45%, compared to a solid cylinder despite the additional viscous drag force in the slot. Convection heat transfer is enhanced up to ~ 70%. Further, the slotted cylinder performance index, defined as the ratio of the heat rate to the drag force, increases up to maximum of ~ 3, indicating better overall thermal fluid performance. An entropy analysis showed the best performance index occurs at the highest Re D . Correlations for drag coefficient and Nusselt number are proposed along with an entropy optimization method.

42 ENGINEERING↗

DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗

DOE OSTI2020

Predictive Inverse Model for Advective Heat Transfer in a Short–Circuited Fracture: Dimensional Analysis, Machine Learning, and Field Demonstration

Identifying fluid flow maldistribution in planar geometries is a well–established problem in subsurface science/engineering. Of particular importance to the thermal performance of enhanced (or “engineered”) geothermal systems is identifying the existence of nonuniform (i.e., heterogeneous) permeability and subsequently predicting advective heat transfer. Here, machine learning via a genetic algorithm (GA) identifies the spatial distribution of an unknown permeability field in a two–dimensional Hele–Shaw geometry (i.e., parallel plates). The inverse problem is solved by minimizing the L2 norm between simulated residence time distribution (RTD) and measurements of an inert tracer breakthrough curve (BTC) (C–Dot nanoparticle). Principal component analysis (PCA) of spatially correlated permeability fields enabled reduction of the parameter space by more than a factor of 10 and restricted the inverse search to reservoir–scale permeability variations. Thermal experiments and tracer tests conducted at the mesoscale Altona Field Laboratory (AFL) demonstrate that the method accurately predicts the effects of extreme flow channeling on heat transfer in a single bedding–plane rock fracture. However, this is only true when the permeability distributions provide adequate matches to both tracer RTD and frictional pressure loss. Without good agreement to frictional pressure loss, it is still possible to match a simulated RTD to measurements, but subsequent predictions of heat transfer are grossly inaccurate. Here, the results of this study suggest that it is possible to anticipate the thermal effects of flow maldistribution, but only if both simulated RTDs and frictional pressure loss between fluid inlets and outlets are in good agreement with measurements.

42 ENGINEERING↗

DOE OSTI2020

2020 IEEE PES Innovative Smart Grid Technologies Europe (ISGT-Europe)

Recent proliferation of distributed energy sources in distribution or sub-transmission systems necessitates close monitoring of these three-phase power grids which typically operate under unbalanced loading conditions. Unlike the transmission systems where the network equations are commonly based on the positive sequence component models, a detailed three phase model will have to be used in implementing network applications for these systems. In the specific case of the state estimator, where measurement and parameter errors may bias the solution, bad data and parameter error detection algorithms should also be incorporated. Implementing the state estimator and error detection algorithms for three-phase systems impose additional computational burden and modifications to the state estimation code. This paper proposes a practical solution to avoid these issues by using synchronized phasor measurements and modal decoupling. The previously developed parameter error detection algorithm based on the normalized Lagrange multipliers (NLM) test is applied to the measurements independently in each mode in parallel, not only saving CPU time but also avoiding new code development for a three-phase estimator. Different parameter error scenarios are created and tested to verify the effectiveness of the proposed error detection approach.

Khalili, Ramtin↗

DOE OSTI2021

Restoration Strategy for Active Distribution Systems Considering Endogenous Uncertainty in Cold Load Pickup

Cold load pickup (CLPU) phenomenon is identified as the persistent power inrush upon a sudden load pickup after an outage. Under the active distribution system (ADS) paradigm, where distributed energy resources (DERs) are extensively installed, the decreased outage duration can induce a strong interdependence between CLPU pattern and load pickup decisions. In this paper, we propose a novel modelling technique to tractably capture the decision-dependent uncertainty (DDU) inherent in the CLPU process. Subsequently, a two-stage stochastic decision-dependent service restoration (SDDSR) model is constructed, where first stage searches for the optimal switching sequences to decide step-wise network topology, and the second stage optimizes the detailed generation schedule of DERs as well as the energization of switchable loads. Further, to tackle the computational burdens introduced by mixed-integer recourse, the progressive hedging algorithm (PHA) is utilized to decompose the original model into scenario-wise subproblems that can be solved in parallel. The numerical test on modified IEEE 123-node test feeders has verified the efficiency of our proposed SDDSR model and provided fresh insights into the monetary and secure values of DDU quantification.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗

DOE OSTI2020

Broadband Characterization and Circuit Model Development of Transmission-Scale Transformers

This report describes broadband measurements of transmission-scale transformers typical in the electric power grid. This work was performed as part of the EMP Resilient Grid LDRD project at Sandia National Laboratories to generate circuit models that can be used for high-altitude electromagnetic pulse (HEMP) coupling simulations and response predictions. The objective of the work was to obtain characterization data of substation yard equipment across a frequency range relevant to HEMP. Vector network analyzer measurements up to 100 MHz were performed on two power transformers at ABB-Hitachi and a single ITEC potential transformer. Custom cable breakouts were designed to interface with the transformer terminals and provide ground connections to the chassis at the base of the transformer bushings. The three-phase terminals of the power transformers were measured as a common mode impedance using a parallel resistive splitter, and the single-phase terminals of the potential transformer were measured directly. A vector fitting algorithm was used to empirically fit circuit models to the resulting two-port networks and input impedances of the measured objects. Simplified circuit representations of the input impedances were also generated to assess the degree of precision needed for high-altitude electromagnetic pulse response predictions, which were performed in Sandia's XYCE circuit simulator platform. HEMP coupling simulations using the transformer models showed significant reduction in the voltage peak and broadening in the pulse width seen at the power transformer compared to the traveling wave voltage. This indicated the importance of the load condition when defining the coupled insult in an electric power substation. Simplified circuit models showed a similar voltage at the transformer with a smoothed waveform. The presence of potential transformers in the simulation did not significantly change the simulated voltage at the power transformer. Single-port input impedance models were also developed to define load conditions when transfer characteristics were not necessary.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1979

The solution of the three-dimensional viscous-compressible Navier-Stokes equations on a vector computer

The development of a vectorized computer code for the solution of the three-dimensional viscous-compressible Navier-Stokes equations is described. The code is applied on the CDC STAR-100 vector computer which is capable of achieving high result rates when a high degree of parallelism is present in the computations. The computational technique is an explicit time-split MacCormack predictor-corrector algorithm. Since a large volume of data is processed and virtual memory utilized, a data management scheme based on interleaving is used. The program has been applied to obtain the solution of the laminar supersonic flow about a family of three-dimensional corners. The equations of motion are expressed in a generalized form relative to a uniform rectangular computational domain. The metric coefficient and boundary conditions must be supplied for the corresponding physical domain. For calculations with 30,000 grid points, a computational rate of 0.00015 seconds per grid point per time step is observed.

Smith, R. E.↗

NASA NTRS1994

Array distribution in data-parallel programs

We consider distribution at compile time of the array data in a distributed-memory implementation of a data-parallel program written in a language like Fortran 90. We allow dynamic redistribution of data and define a heuristic algorithmic framework that chooses distribution parameters to minimize an estimate of program completion time. We represent the program as an alignment-distribution graph. We propose a divide-and-conquer algorithm for distribution that initially assigns a common distribution to each node of the graph and successively refines this assignment, taking computation, realignment, and redistribution costs into account. We explain how to estimate the effect of distribution on computation cost and how to choose a candidate set of distributions. We present the results of an implementation of our algorithms on several test problems.

Chatterjee, Siddhartha↗

NASA NTRS1997

A High-Order Direct Solver for Helmholtz Equations with Neumann Boundary Conditions

In this study, a compact finite-difference discretization is first developed for Helmholtz equations on rectangular domains. Special treatments are then introduced for Neumann and Neumann-Dirichlet boundary conditions to achieve accuracy and separability. Finally, a Fast Fourier Transform (FFT) based technique is used to yield a fast direct solver. Analytical and experimental results show this newly proposed solver is comparable to the conventional second-order elliptic solver when accuracy is not a primary concern, and is significantly faster than that of the conventional solver if a highly accurate solution is required. In addition, this newly proposed fourth order Helmholtz solver is parallel in nature. It is readily available for parallel and distributed computers. The compact scheme introduced in this study is likely extendible for sixth-order accurate algorithms and for more general elliptic equations.

Sun, Xian-He↗

NASA NTRS2010

The Geostationary Lighting Mapper (GLM) for GOES-R: A New Operational Capability to Improve Storm Forecasts and Warnings

The next generation Geostationary Operational Environmental Satellite (GOES-R) series is a follow on to the existing GOES system currently operating over the Western Hemisphere. Superior spacecraft and instrument technology will support expanded detection of environmental phenomena, resulting in more timely and accurate forecasts and warnings. Advancements over current GOES capabilities include a new capability for total lightning detection (cloud and cloud-to-ground flashes) from the Geostationary Lightning Mapper (GLM), and improved spectral (3x), spatial (4x), and temporal (5x) resolution for the Advanced Baseline Imager (ABI). The GLM, an optical transient detector and imager operating in the near-IR at 777.4 nm will map all (in-cloud and cloud-to-ground) lighting flashes continuously day and night with near-uniform spatial resolution of 8 km with a product refresh rate of less than 20 sec over the Americas and adjacent oceanic regions, from the west coast of Africa (GOES-E) to New Zealand (GOES-W) when the constellation is fully operational. This will aid in forecasting severe storms and tornado activity, and convective weather impacts on aviation safety and efficiency. In parallel with the instrument development (a prototype and 4 flight models), a GOES-R Risk Reduction Team and Algorithm Working Group Lightning Applications Team have begun to develop the Level 2 algorithms and applications. Proxy total lightning data from the NASA Lightning Imaging Sensor on the Tropical Rainfall Measuring Mission (TRMM) satellite and regional test beds are being used to develop the pre-launch algorithms and applications, and also improve our knowledge of thunderstorm initiation and evolution. Real time lightning mapping data are being provided in an experimental mode to selected National Weather Service (NWS) national centers and forecast offices via the GOES-R Proving Ground to help improve our understanding of the application of these data in operational settings and facilitate Day-1 user readiness for this new capability.

Goodman, Steven J.↗

NASA NTRS2011

The GOES-R GeoStationary Lightning Mapper (GLM)

The Geostationary Operational Environmental Satellite (GOES-R) is the next series to follow the existing GOES system currently operating over the Western Hemisphere. Superior spacecraft and instrument technology will support expanded detection of environmental phenomena, resulting in more timely and accurate forecasts and warnings. Advancements over current GOES capabilities include a new capability for total lightning detection (cloud and cloud-to-ground flashes) from the Geostationary Lightning Mapper (GLM), and improved capability for the Advanced Baseline Imager (ABI). The Geostationary Lighting Mapper (GLM) will map total lightning activity (in-cloud and cloud-to-ground lighting flashes) continuously day and night with near-uniform spatial resolution of 8 km with a product refresh rate of less than 20 sec over the Americas and adjacent oceanic regions. This will aid in forecasting severe storms and tornado activity, and convective weather impacts on aviation safety and efficiency among a number of potential applications. In parallel with the instrument development (a prototype and 4 flight models), a GOES-R Risk Reduction Team and Algorithm Working Group Lightning Applications Team have begun to develop the Level 2 algorithms (environmental data records), cal/val performance monitoring tools, and new applications using GLM alone, in combination with the ABI, merged with ground-based sensors, and decision aids augmented by numerical weather prediction model forecasts. Proxy total lightning data from the NASA Lightning Imaging Sensor on the Tropical Rainfall Measuring Mission (TRMM) satellite and regional test beds are being used to develop the pre-launch algorithms and applications, and also improve our knowledge of thunderstorm initiation and evolution. An international field campaign planned for 2011-2012 will produce concurrent observations from a VHF lightning mapping array, Meteosat multi-band imagery, Tropical Rainfall Measuring Mission (TRMM) Lightning Imaging Sensor (LIS) overpasses, and related ground and in-situ lightning and meteorological measurements in the vicinity of Sao Paulo. These data will provide a new comprehensive proxy data set for algorithm and application development.

Goodman, Steven J.↗