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DOE OSTI2025

The Viskores User's Guide (V.1.0)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created Viskores: the visualization toolkit for multi-/many-core architectures. Viskores supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. Viskores also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although Viskores provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

The Viskores User's Guide, Release 1.1

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created Viskores: the visualization toolkit for multi/many-core architectures. Viskores supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. Viskores also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although Viskores provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

URANIUM HOLDUP MONITORING WITH COMPTON IMAGING AS FUNCTION OF DEPTH AND MASS

Mass quantification using standoff gamma detection is a logical progression for MC&A applications in uranium processing facilities. While obtaining a ground truth from physical collection and weighing of masses is ideal and routine, it poses a logistical problem from both a standpoint of ALARA programs as well as interruptions to operations. The standard approach is the Generalized Geometry in Holdup (GGH) method that can apply for many cases where geometries of the holdup match simulated models; however, there are many cases where a model may not exist or a feature of the holdup geometry is such that it does not match a model particularly well.1 Gamma imaging at standoff distances and outside process equipment has potential to address these shortcomings and improve mass estimations while reducing personnel exposure; however, algorithms still require a significant degree of benchmarking to build sufficient confidence in algorithms before displacing GGH in some procedures. This paper presents the creation of a set of laboratory standards of depleted U3O8 in fixed size containers covering a range of masses and effective thicknesses up to the infinite thickness for the 185-keV line. These blocks are identically sized aluminum boxes loaded such that a thin, flat face is placed towards the imager, while the back side contains closed cell foam to apply pressure to keep the powder in a fixed position at the front face as the sources are manipulated for measurements. Included is an analysis of the mass estimation using a commercially available Compton imaging instrument where multiple geometries are created showing limitations in current methodologies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Fast inversion, preconditioned quantum linear system solvers, fast Green's-function computation, and fast evaluation of matrix functions

Preconditioning is the most widely used and effective way for treating ill-conditioned linear systems in the context of classical iterative linear system solvers. We introduce a quantum primitive called fast inversion, which can be used as a preconditioner for solving quantum linear systems. The key idea of fast inversion is to directly block encode a matrix inverse through a quantum circuit implementing the inversion of eigenvalues via classical arithmetics. We demonstrate the application of preconditioned linear system solvers for computing single-particle Green's functions of quantum many-body systems, which are widely used in quantum physics, chemistry, and materials science. We analyze the complexities in three scenarios: the Hubbard model, the quantum many-body Hamiltonian in the plane-wave-dual basis, and the Schwinger model. We also provide a method for performing Green's function calculation in second quantization within a fixed-particle manifold and note that this approach may be valuable for simulation more broadly. Aside from solving linear systems, fast inversion also allows us to develop fast algorithms for computing matrix functions, such as the efficient preparation of Gibbs states. Furthermore, we introduce two efficient approaches for such a task, based on the contour-integral formulation and the inverse transform, respectively.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A Comprehensive Review of Latent Space Dynamics Identification Algorithms for Intrusive and Non-Intrusive Reduced-Order-Modeling

Numerical solvers of partial differential equations (PDEs) have been widely employed for simulating physical systems. However, the computational cost remains a major bottleneck in various scientific and engineering applications, which has motivated the development of reduced-order models (ROMs). Recently, machine-learning-based ROMs have gained significant popularity and are promising for addressing some limitations of traditional ROM methods, especially for advection dominated systems. In this chapter, we focus on a particular framework known as Latent Space Dynamics Identification (LaSDI), which transforms the high-fidelity data, governed by a PDE, to simpler and low-dimensional latent-space data, governed by ordinary differential equations (ODEs). These ODEs can be learned and subsequently interpolated to make ROM predictions. Each building block of LaSDI can be easily modulated depending on the application, which makes the LaSDI framework highly flexible. In particular, we present strategies to enforce the laws of thermodynamics into LaSDI models (tLaSDI), enhance robustness in the presence of noise through the weak form (WLaSDI), select high-fidelity training data efficiently through active learning (gLaSDI, GPLaSDI), and quantify the ROM prediction uncertainty through Gaussian processes (GPLaSDI). We demonstrate the performance of different LaSDI approaches on Burgers equation, a non-linear heat conduction problem, and a plasma physics problem, showing that LaSDI algorithms can achieve relative errors of less than a few percent and up to thousands of times speed-ups.

Computational Engineering, Finance, and Science (c↗

DOE OSTI2021

Side-channel Leakage Assessment Metrics: A Case Study of GIFT Block Ciphers

Determination of an adequate level of security and providing subsequent mechanisms to achieve it, is one of the most pressing problems regarding embedded computing devices. While there are some solutions available for resource-rich computer systems, direct application of these solutions to resource-constrained environments are often unfeasible. The fundamental problem for such resource-constrained systems is the fact that current cryptographic algorithms utilize significant energy consumption and storage overhead. Both the cryptographic algorithm and its physical implementation affect the resilience of a cryptosystem against side-channel attacks. A side-channel attack represents a process that exploits leakages in order to extract sensitive information such as the key. This paper focuses on Correlation Power Analysis (CPA) which is side-channel attack based on the power consumption leakage. In 2016 the U.S. Commerce Department’s National Institute of Standards and Technology (NIST) initiated the call for proposals of new cryptographic algorithms to strengthen the cryptographic defense of networked devices against cyberattacks and to protect the data created by those innumerable device. This work evaluates S-boxes used by NIST candidates PICCOLO, GIFT, and PRESENT, as well as several S-box variants that demonstrated sufficient weaknesses against classical cryptanalysis, for a quantitative comparison in terms of resiliency to CPA attack. Three well-known theoretical metrics are evaluated: transparency order (TO and RTO), nonlinearity, and signal-to-noise (SNR) ratio, aiming to characterize the resistance of these S-boxes against adversaries exploiting physical leakages. Experimental results from attacks on an 8- bit XMEGA were obtained via the ChipWhisperer platform and of all the S-boxes evaluated, GIFT64 with a PICCOLO S-box was found to be the most susceptible to CPA. Results showed that variations in TO and RTO were not sufficient to ensure practical CPA resistance and that among S-boxes with equal non-linearity there were no significant differences in the TO and SNR variants.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Side-channel Leakage Assessment Metrics: A Case Study of GIFT Block Ciphers

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A quantum encryption design featuring confusion, diffusion, and mode of operation

Abstract Quantum cryptography—the application of quantum information processing and quantum computing techniques to cryptography has been extensively investigated. Two major directions of quantum cryptography are quantum key distribution (QKD) and quantum encryption, with the former focusing on secure key distribution and the latter focusing on encryption using quantum algorithms. In contrast to the success of the QKD, the development of quantum encryption algorithms is limited to designs of mostly one-time pads (OTP) that are unsuitable for most communication needs. In this work we propose a non-OTP quantum encryption design utilizing a quantum state creation process to encrypt messages. As essentially a non-OTP quantum block cipher the method stands out against existing methods with the following features: 1. complex key-ciphertext relation (i.e. confusion) and complex plaintext-ciphertext relation (i.e. diffusion); 2. mode of operation design for practical encryption on multiple blocks. These features provide key reusability and protection against eavesdropping and standard cryptanalytic attacks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry

The computational power increases over the past decades have greatly enhanced the ability to simulate chemical reactions and understand ever more complex transformations. Tensor contractions are the fundamental computational building block of these simulations. These simulations have often been tied to one platform and restricted in generality by the interface provided to the user. The expanding prevalence of accelerators and researcher demands necessitate a more general approach which is not tied to specific hardware or requires contortion of algorithms to specific hardware platforms. In this paper we present COMET, a domain-specific programming language and compiler infrastructure for tensor contractions targeting heterogeneous accelerators. We present a system of progressive lowering through multiple layers of abstraction and optimization that achieves up to 1.98×speedup for 30 tensor contractions commonly used in computational chemistry and beyond.

Mutlu, Erdal↗

DOE OSTI2022

Lightweight jet reconstruction and identification as an object detection task

We apply object detection techniques based on deep convolutional blocks to end-to-end jet identification and reconstruction tasks encountered at the CERN large hadron collider (LHC). Collision events produced at the LHC and represented as an image composed of calorimeter and tracker cells are given as an input to a Single Shot Detection network. The algorithm, named PFJet-SSD performs simultaneous localization, classification and regression tasks to cluster jets and reconstruct their features. This all-in-one single feed-forward pass gives advantages in terms of execution time and an improved accuracy w.r.t. traditional rule-based methods. A further gain is obtained from network slimming, homogeneous quantization, and optimized runtime for meeting memory and latency constraints of a typical real-time processing environment. We experiment with 8-bit and ternary quantization, benchmarking their accuracy and inference latency against a single-precision floating-point. We show that the ternary network closely matches the performance of its full-precision equivalent and outperforms the state-of-the-art rule-based algorithm. Finally, we report the inference latency on different hardware platforms and discuss future applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

A High-Throughput Solver for Marginalized Graph Kernels on GPU

Here, we present the design and optimization of a solver for efficient and high-throughput computation of the marginalized graph kernel on General Purpose GPUs. The graph kernel is computed using the conjugate gradient method to solve a generalized Laplacian of the tensor product between a pair of graphs. To cope with the large gap between the instruction throughput and the memory bandwidth of the GPUs, our solver forms the graph tensor product on-the-fly without storing it in memory. This is achieved by using threads in a warp cooperatively to stream the adjacency and edge label matrices of individual graphs by small square matrix blocks called tiles, which are then staged in registers and the shared memory for later reuse. Warps across a thread block can further share tiles via the shared memory to increase data reuse. We exploit the sparsity of the graphs hierarchically by storing only non-empty tiles using a coordinate format and nonzero elements within each tile using bitmaps. We propose a new partition-based reordering algorithm for aggregating nonzero elements of the graphs into fewer but denser tiles to further exploit sparsity. We carry out extensive theoretical analyses on the graph tensor product primitives for tiles of various density and evaluate their performance on synthetic and real-world datasets. Our solver delivers three to four orders of magnitude speedup over existing CPU-based solvers such as GraKeL and GraphKernels. The capability of the solver enables kernel-based learning tasks at unprecedented scales.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Decomposable Formulation of Transmission Constraints for Decentralized Power Systems Optimization

One of the most complicating factors in decentralized solution methods for a broad range of power system optimization problems is the modeling of power flow equations. Existing formulations for direct current power flows either have limited scalability or are very dense and unstructured, making them unsuitable for large-scale decentralized studies. Here, in this work, we present a novel sparsified variant of the injection shift factors formulation, which has a decomposable block-diagonal structure and scales well for large systems. We also propose a decentralized solution method, based on the alternating direction multiplier method, that efficiently handles transmission line outages in N-1 security requirements. Benchmarks on multizonal security-constrained unit commitment problems show that the proposed formulation and algorithm can reliably and efficiently solve interconnection-level test systems with up to 6,515 buses with no convergence or numerical issues.

Alternating-method of multipliers (ADMM)↗

DOE OSTI2022

MOOSE Reactor Module Meshing Enhancements to Support Reactor Physics Analysis

The U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program develops an integrated suite of advanced reactor physics tools built upon the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Each code generally requires an input finite element mesh on which the physics solution is calculated, reported, and transferred to other physics codes. The meshing process is often burdensome for the complex geometries present in reactors due to lack of easy-to-use, open-source meshing tools. To address the bottleneck associated with meshing complex geometries found in nuclear reactors, NEAMS initiated the development of the MOOSE Reactor Module starting in FY21. The Reactor Module builds off the existing MOOSE Mesh System to include targeted meshing capabilities such as the ability to generate hexagonal pin cells, assemblies with ducts, rotating control drums, cores, peripheral zones around a core, as well as the automatic labeling (“reporting IDs”) of pin, assembly, and planar zones to simplify post-processing of results. As a Physics Module in MOOSE, the Reactor Module is open-source, available with any MOOSE installation, directly compatible with MOOSE-based tools, and can be invoked from MOOSEbased applications to generate meshes. Functionality from the Reactor Module has been applied to several advanced reactor concepts to demonstrate user workflow improvements and accuracy. The primary objective of the Reactor Module is to improve useability of MOOSEbased tools by streamlining mesh generation and output inspection processes. During FY22, the functionality of the Reactor Module (and accompanying Mesh System) has been expanded based on user needs. First, the Reactor Geometry Mesh Builder capability developed primarily in FY21 has been refactored and merged to the public MOOSE repository. This capability wraps underlying Reactor Module mesh generators into a “Pin – Assembly – Core” workflow appropriate for conventional Cartesian and hexagonal geometries, and notably assigns material IDs during mesh generation stage and generates only the minimal number of blocks needed in order to reduce computational burden. Biasing and boundary layer options have been added to the base mesh generators as required by thermal hydraulics solvers. The reporting ID functionality has been expanded to differentiate ring-wise and azimuthal sectors within a pin for use with depletion algorithms, and VectorPostProcessor and Reporter objects are now available to integrate solution variables across zones based on ID combinations. Functionality to trim hexagonal meshes along the center or periphery has been developed so users may leverage symmetry and reflective boundary conditions to reduce the mesh size. A flexible and powerful tool to fill the space between two sidesets has been introduced to the framework and can be used for transition layers such as stitching two assemblies together with different numbers of pins, or for complex geometries which do not follow conventional Cartesian/hexagonal patterns. Finally, additional verification problems were performed with NEAMS physics tools in complement with existing NEAMS work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Cyclic Prefix Direct Sequence Spread Spectrum Capacity Analysis

Cyclic Prefix Direct Sequence Spread Spectrum (CP-DSSS) is a novel waveform that has the potential to solve 5G objectives such as ultra reliable low latency communication (URLLC) and massive machine Type Communication (mMTC). This paper analyzes the capacity of the CP-DSSS waveform in comparison with Orthogonal Frequency Domain Multiplexing OFDM). CP-DSSS can be optimized to achieve the same capacity as OFDM when optimized by the water-filling algorithm. A significant advantage for CP-DSSS is that this capacity can be achieved with all symbols being transmitted with the same effective rate. As a result, stronger forward error correction codes can be used in a CP-DSSS implementation compared to an OFDM implementation with resource block constraints. In addition, the applicability of CP-DSSS as a waveform for a secondary network operating in the same frequency band as the primary network is discussed.

5G and Beyond Communications↗

DOE OSTI2025

Randomized Adiabatic Quantum Linear Solver Algorithm with Optimal Complexity Scaling and Detailed Running Costs

Solving linear systems of equations is a fundamental problem with a wide variety of applications across many fields of science, and there is increasing effort to develop quantum linear solver algorithms. Subaşı et al. [Phys. Rev. Lett. 122, 060504 (2019)] proposed a randomized algorithm inspired by adiabatic quantum computing, based on a sequence of random Hamiltonian simulation steps, with suboptimal scaling in the condition number 𝜅 of the linear system and the target error 𝜖. Here we go beyond these results in several ways. Firstly, using filtering [Lin and Tong, Quantum 4, 361 (2020)] and Poissonization techniques [Cunningham and Roland, ArXiv:2406.03972 (2024)], the algorithm complexity is improved to the optimal scaling 𝑂⁡(𝜅⁢log (1/𝜖))—an exponential improvement in 𝜖, and a shaving of a log 𝜅 scaling factor in 𝜅. Secondly, the algorithm is further modified to achieve constant factor improvements, which are vital as we progress towards hardware implementations on fault-tolerant devices. We introduce a cheaper randomized walk operator method replacing Hamiltonian simulation—which also removes the need for potentially challenging classical precomputations; randomized routines are sampled over optimized random variables; circuit constructions are improved. We obtain a closed formula rigorously upper bounding the expected number of times one needs to apply a block-encoding of the linear system matrix to output a quantum state encoding the solution to the linear system. The upper bound is 837⁢𝜅 at 𝜖 = 10 −10 for Hermitian matrices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Topological Optimization with Big Steps

Using persistent homology to guide optimization has emerged as a novel application of topological data analysis. Existing methods treat persistence calculation as a black box and backpropagate gradients only onto the simplices involved in particular pairs. We show how the cycles and chains used in the persistence calculation can be used to prescribe gradients to larger subsets of the domain. In particular, we show that in a special case, which serves as a building block for general losses, the problem can be solved exactly in linear time. This relies on another contribution of this paper, which eliminates the need to examine a factorial number of permutations of simplices with the same value. Here, we present empirical experiments that show the practical benefits of our algorithm: the number of steps required for the optimization is reduced by an order of magnitude.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2025

Quantum Adiabatic Optimization with Rydberg Arrays: Localization Phenomena and Encoding Strategies

Quantum adiabatic optimization seeks to solve combinatorial problems using quantum dynamics, requiring the Hamiltonian of the system to align with the problem of interest. However, these Hamiltonians are often incompatible with the native constraints of quantum hardware, necessitating encoding strategies to map the original problem into a hardware-conformant form. While the classical overhead associated with such mappings is easily quantifiable and typically polynomial in problem size, it is much harder to quantify their overhead on the quantum algorithm, e.g., the transformation of the adiabatic timescale. In this work, we address this challenge on the concrete example of the encoding scheme proposed in [Nguyen , PRX Quantum , 010316 (2023)], which is designed to map optimization problems on arbitrarily connected graphs into Rydberg atom arrays. We consider the fundamental building blocks underlying this encoding scheme and determine the scaling of the minimum gap with system size along adiabatic protocols. Even when the original problem is trivially solvable, we find that the encoded problem can exhibit an exponentially closing minimum gap. We show that this originates from a quantum coherent effect, which gives rise to an unfavorable localization of the ground-state wave function. On the QuEra Aquila neutral atom machine, we observe such localization and its effect on the success probability of finding the correct solution to the encoded optimization problem. Finally, we propose quantum-aware modifications of the encoding scheme that avoid this quantum bottleneck and lead to an exponential improvement in the adiabatic performance. This highlights the crucial importance of accounting for quantum effects when designing strategies to encode classical problems onto quantum platforms. Published by the American Physical Society 2025

Bombieri, Lisa (ORCID:0009000950422897)↗

DOE OSTI2021

Data-driven Distributed Learning of Multi-agent Systems: A Koopman Operator Approach

Koopman operator theory provides a model-free technique for studying nonlinear dynamical systems purely from data. Since the Koopman operator is infinite-dimensional, researchers have developed several methods that provide a finite-dimensional approximation of the Koopman operator so that it can be applied for practical use cases. One common thing with most of the methods is that their solutions are obtained by solving a centralized minimization problem. In this work, we treat the dynamical system to be a multi-agent system and propose an algorithm to compute the finite-dimensional approximation of the Koopman operator in a distributed manner using the knowledge of the topology of the underlying multi-agent system. The proposed distributed approach is shown to be equivalent to the centralized learning problem and results in a sparse Koopman whose block structure mimics the Laplacian of the multi-agent system. Extensive simulation studies illustrate the proposed framework on the network of oscillators and the IEEE 68 bus system.

Nandanoori, Sai Pushpak↗