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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 811 records · Page 45

Hypercomplex Automatic Differentiation in the Eulerian Hydrocode PAGOSA

Enabling the computation of partial derivatives or sensitivities in production hydrocodes is beneficial for design, optimization, sensitivity analysis, and uncertainty quantification. Traditional finite difference approximations of these sensitivities are inefficient since convergence studies of the step size is required for each parameter of interest. For these reasons, HYPercomplex Automatic Differentiation (HYPAD) was implemented in the Eulerian hydrocode PAGOSA. HYPAD is analogous to forward-mode automatic differentiation except hypercomplex numbers (numbers with multiple imaginary parts) are used instead of dual numbers. Accurate partial derivatives can be computed of all state variables with respect to multiple input variables in a single run. The method was implemented using operator overloading to handle hypercomplex algebra. HYPAD was demonstrated and verified on Sod’s shock tube problem to compute derivatives of the state variables with respect to a material parameter, initial conditions, and geometry.

97 MATHEMATICS AND COMPUTING↗

Yet Another NLA Library: T-LAPACK

In recent years, Randomized numerical linear algebra (RandNLA) proved to be more than a theoretical novelty: projects like RandLAPACK demonstrate its practical value across architectures, and projects like RandBLAS build trust in randomization as a tool for high-performance NLA. This BoF considers two main questions. First, what are the pressing issues in software standards and implementation that need to be resolved for RandNLA to become a core component of HPC? Second, how can we mobilize a community effort to make progress on these issues? The BoF will engage the audience to discuss the idea of growing the role of RandNLA in high-performance computing and what it would take to scale from niche prototypes to robust, production-quality software libraries.

97 MATHEMATICS AND COMPUTING↗

Exploiting Power Flow Manifold to Solve AC Optimal Power Flow

AC optimal power flow has proven difficult to solve with interior point methods on GPUs. This is largely due to challenging linear algebra problems that current state of the art massively parallel linear solvers struggle with. However, the advent of Riemannian optimization techniques and the fact that the power flow equations form a smooth manifold present an alternative approach. In this talk, we present the basics of Riemannian optimization techniques in which optimization is done directly on a manifold. Then we present computational results showing that Riemannian techniques are capable of producing solutions of comparable quality as interior point methods.

AC optimal power flow↗

The SURE approach to reliability analysis

The SURE computer program, a reliability-analysis tool for ultrareliable computer-system architectures, provides rapid computational capability for semi-Markov models useful in describing the fault-handling behavior of fault-tolerant computer systems. The basic mathematics of SURE and its user interface are described, including a sample interactive session. The basis of the SURE model-pruning capability is presented, and the SURE loop-truncation method is justified. The techniques used to develop a semi-Markov model of a fault-tolerant computer system are also reviewed.

Butler, Ricky W.↗

Building a Diverse and Inclusive HPC Community for Mission-Driven Team Science

The U.S. Department of Energy (DOE) has been a long-standing leader in driving advances in science and technology through advanced computing. However, DOE laboratories are currently facing urgent workforce challenges, particularly in terms of underrepresentation from key communities, including people of color, women, persons with disabilities, and first-generation scholars. This paper introduces the work carried out as part of the Exascale Computing Project (ECP) Broadening Participation Initiative, which aims to address workforce challenges through a lens that considers the distinct needs and culture of high-performance computing (HPC). The work focuses on three main efforts: hosting Intro to HPC Bootcamps, expanding the Sustainable Research Pathways (SRP) internship and workforce development program, and establishing an HPC Workforce Development and Retention Action Group. Finally, the paper also highlights various workforce efforts throughout the computational science community and explores opportunities for future work aimed at broadening participation in HPC.

97 MATHEMATICS AND COMPUTING↗

Physics-Reinforced Machine Learning Algorithms for Multiscale Closure Model Discovery

The central objective of this project was to address the challenge of modeling and simulating complex multiscale turbulence phenomena by leveraging physics-guided machine learning (PGML) and hybrid modeling approaches. By integrating physics-based methods with data-driven models, the research focused on achieving robust and scalable solutions for geophysical turbulence, enhancing numerical weather prediction and climate research tools. The project resulted in significant advancements in computational modeling paradigms, predictive tools for reduced-order modeling, and innovative algorithms for fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

How Cloud is Accelerating Research at NREL

This presentation coincides with AWS's announcement of their new Parallel Computing Service (PCS) which allows for easy creation of HPC-style clusters in their AWS cloud computing platform. I helped them beta test this service before it was made generally available in August. AWS asked if we would be interested in discussing our experience with the PCS service, and our experience with HPC workloads in the cloud in general, so this slideshow discusses a brief history of scientific computing at NREL and shares a bit of our experiences and approach to utilizing cloud services for HPC-style workloads.

97 MATHEMATICS AND COMPUTING↗

A multiphysics coupling framework for exascale simulation of fracture evolution in subsurface energy applications

Predicting the evolution of fractured media is challenging due to coupled thermal, hydrological, chemical and mechanical processes that occur over a broad range of spatial scales, from the microscopic pore scale to field scale. We present a software framework and scientific workflow that couples the pore scale flow and reactive transport simulator Chombo-Crunch with the field scale geomechanics solver in GEOS to simulate fracture evolution in subsurface fluid-rock systems. This new multiphysics coupling capability comprises several novel features. An HDF5 data schema for coupling fracture positions between the two codes is employed and leverages the coarse resolution of the GEOS mechanics solver which limits the size of data coupled, and is, thus, not taxed by data resulting from the high resolution pore scale Chombo-Crunch solver. The coupling framework requires tracking of both before and after coarse nodal positions in GEOS as well as the resolved embedded boundary in Chombo-Crunch. We accomplished this by developing an approach to geometry generation that tracks the fracture interface between the two different methodologies. The GEOS quadrilateral mesh is converted to triangles which are organized into bins and an accessible tree structure; the nodes are then mapped to the Chombo representation using a continuous signed distance function that determines locations inside, on and outside of the fracture boundary. The GEOS positions are retained in memory on the Chombo-Crunch side of the coupling. The time stepping cadence for coupled multiphysics processes of flow, transport, reactions and mechanics is stable and demonstrates temporal reach to experimental time scales. The approach is validated by demonstration of 9 days of simulated time of a core flood experiment with fracture aperture evolution due to invasion of carbonated brine in wellbore-cement and sandstone. We also demonstrate usage of exascale computing resources by simulating a high resolution version of the validation problem on OLCF Frontier.

97 MATHEMATICS AND COMPUTING↗

Learning Physically Interpretable Atmospheric Models From Data With WSINDy

The multiscale and turbulent nature of Earth's atmosphere has historically rendered accurate weather modeling a hard problem. Recently, there has been an explosion of interest surrounding data-driven approaches to weather modeling, which in many cases show improved forecasting accuracy and computational efficiency when compared to traditional methods. However, many of the current data-driven approaches employ highly parameterized neural networks, often resulting in uninterpretable models and limited gains in scientific understanding. In this work, we address the interpretability problem by explicitly discovering partial differential equations governing atmospheric phenomena, identifying symbolic mathematical models with direct physical interpretations. The purpose of this paper is to demonstrate that, in particular, the weak-form sparse identification of nonlinear dynamics (WSINDy) algorithm can learn effective atmospheric models from both simulated and assimilated data. Our approach adapts the standard WSINDy algorithm to work with high-dimensional fluid data of arbitrary spatial dimension.

58 GEOSCIENCES↗

Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning

Quantum computing technology has the potential to revolutionize the simulation of materials and molecules in the near future. A primary challenge in achieving near-term quantum advantage is effectively mitigating the noise effects inherent in current quantum processing units (QPUs). This challenge is also decisive in the context of quantum-classical hybrid schemes employing variational quantum eigensolvers (VQEs) that have attracted significant interest in recent years. In this paper, we present a method that employs parametric Gaussian process regression (GPR) within an active learning framework to mitigate noise in quantum computations, focusing on VQEs. Our approach, grounded in probabilistic machine learning, exploits a custom prior based on the VQE ansatz to capture the underlying correlations between VQE outputs for different variational parameters, thereby enhancing both accuracy and efficiency. We demonstrate the effectiveness of our method on a two-site Anderson impurity model and a eight-site Heisenberg model, using the IBM open-source quantum computing framework, Qiskit, showcasing substantial improvements in the accuracy of VQE outputs while reducing the number of direct QPU energy evaluations. This paper contributes to the ongoing efforts in quantum-error mitigation and optimization, bringing us a step closer to realizing the potential of quantum computing in quantum matter simulations. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗

Batched Sparse Linear Algebra Phase 2

The purpose of the work was to help LLNL develop a broadly applicable set of capabilities that focus on batched sparse linear functionality and its software implementation. The enablement occurred in a broader scope of the Exascale Computing Program (ECP) with an eye on the xSDK collection of applications and libraries. These served as the main dissemination targets and in the end benefitted from this project’s outcomes.

97 MATHEMATICS AND COMPUTING↗

SAFARI - Secure Automation For Advanced Reactor Innovation (Final Technical Report)

The Secure Automation For Advanced Reactor Innovation (SAFARI) project was a pioneering initiative aimed at fundamentally changing how nuclear power plants are operated and maintained. Recognizing that current nuclear plants often rely on extensive manual procedures and large staffs, leading to higher costs compared to other energy sources like natural gas, SAFARI sought to introduce smart, automated technologies to make nuclear energy more efficient, cost-effective, and safer. This report details the research and development efforts of the SAFARI project, bringing us closer to a future where advanced nuclear reactors can operate more autonomously, adapt flexibly to energy demands, and predict their maintenance needs before issues arise. One of the key achievements of the SAFARI project is its contribution to our understanding of how Artificial Intelligence (AI) and sophisticated computer models, known as Digital Twins, can be effectively integrated with the complex physics of nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Los Alamos Innovation Enables Carbon-Negative Infrastructure Through an AI Infrastructure Partnership

A material innovation first developed at Los Alamos National Laboratory (LANL) is now enabling a major step forward in carbon management. Licensed by Spiritus, the technology is being deployed in a $500 million partnership with Prometheus Hyperscale and Casper Carbon Capture to build one of the largest carbon-negative digital infrastructure projects in the world. Located in Casper, Wyoming, the initiative directly integrates permanent carbon removal with advanced computing systems, illustrating how Los Alamos research continues to advance national goals in energy, security, and innovation.

54 ENVIRONMENTAL SCIENCES↗

Engagement: Hyperparameter Optimization of Generative Adversarial Network Models for High-Energy Physics Simulations

We present our SciDAC FASTMath-HEP partnership results for tuning generative adversarial models (GANs) for high energy physics applications. The GANs are used in hybrid simulations to accelerate otherwise time-consuming computations. We optimize for both, prediction accuracy and variability with the goal to find GAN architectures that are reliable and robust.

high energy physics↗

Software for Training in Pre-College Mathematics

The Intelligent Math Tutor (IMT) is a computer program for training students in pre-college and college-level mathematics courses, including fundamentals, intermediate algebra, college algebra, and trigonometry. The IMT can be executed on a server computer for access by students via the Internet; alternatively, it can be executed on students computers equipped with compact- disk/read-only-memory (CD-ROM) drives. The IMT provides interactive exercises, assessment, tracking, and an on-line graphing calculator with algebraic-manipulation capabilities. The IMT provides an innovative combination of content, delivery mechanism, and artificial intelligence. Careful organization and presentation of the content make it possible to provide intelligent feedback to the student based on performance on exercises and tests. The tracking and feedback mechanisms are implemented within the capabilities of a commercial off-the-shelf development software tool and are written in the Unified Modeling Language to maximize reuse and minimize development cost. The graphical calculator is a standard feature of most college and pre-college algebra and trigonometry courses. Placing this functionality in a Java applet decreases the cost, provides greater capabilities, and provides an opportunity to integrate the calculator with the lessons.

Shelton, Robert O.↗

A high-order explicit Runge-Kutta approximation technique for the shallow water equations

Here, we introduce a high-order space–time approximation of the Shallow Water Equations with sources that is invariant-domain preserving (IDP), well-balanced with respect to rest states, and employs a novel explicit Runge–Kutta (ERK) introduced in Ern and Guermond (SIAM J. Sci. Comput. 44(5), A3366–A3392, 2022) for systems of non-linear conservation equations. The resulting method is then numerically illustrated through verification and validation.

97 MATHEMATICS AND COMPUTING↗

Investigating the ecological fallacy through sampling distributions constructed from finite populations

Correlation coefficients and linear regression values computed from group averages can differ from correlation coefficients and linear regression values computed using individual scores. This observation known as the ecological fallacy often assumes that all the individual scores are available from a population. In many situations, one must use a sample from the larger population. In such cases, the computed correlation coefficient and linear regression values will depend on the sample that is chosen and the underlying sampling distribution. The sampling distribution of correlation coefficients and linear regression values for group averages will be identical to the sampling distribution for individuals for normally distributed variables for random samples drawn from infinitely large continuous distributions. However, data that is acquired in practice is often acquired when sampling without replacement from a finite population. Our objective is to demonstrate through Monte Carlo simulations that the sampling distributions for correlation and linear regression will also be similar for individuals and group averages when sampling without replacement from normally distributed variables. These simulations suggest that when a random sample from a population is selected, the correlation coefficients and linear regression values computed from individual scores will not be more accurate in estimating the entire population values compared to samples when group averages are used as long as the sample size is the same.

97 MATHEMATICS AND COMPUTING↗