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At least 829 records · Page 46

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DOE OSTI2026

Nuclear Responses with Neural-Network Quantum States

We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert spaces. While broadly applicable to various quantum systems, including atoms and molecules, in this initial application we focus on the photoabsorption cross section of light nuclei, where benchmarks against numerically exact techniques are available. Our accurate theoretical predictions are complemented by robust uncertainty quantification, enabling meaningful comparisons with experiments. Here, we demonstrate that a relatively simple nuclear Hamiltonian—based on a leading-order pionless EFT expansion and known to accurately reproduce ground-state energies of nuclei with 𝐴 ≤ 40—also provides a reliable description of the photoabsorption cross section.

Ab initio calculations↗

DOE OSTI2019

Energy and Performance Benchmarking of a Domain Wall-Magnetic Tunnel Junction Multibit Adder

The domain wall (DW)-magnetic tunnel junction (MTJ) device implements universal Boolean logic in a manner that is naturally compact and cascadable. However, an evaluation of the energy efficiency of this emerging technology for standard logic applications is still lacking. In this work, we use a previously developed compact model to construct and benchmark a 32-bit adder entirely from DW-MTJ devices that communicates with DW-MTJ registers. The results of this large-scale design and simulation indicate that, while the energy cost of systems driven by spin-transfer torque (STT) domain wall motion is significantly higher than previously predicted, the same concept using spin-orbit torque (SOT) switching benefits from an improvement in the energy per operation by multiple orders of magnitude, attaining competitive energy values relative to a comparable CMOS sub-processor component. This result clarifies the path towards practical implementations of an all-magnetic processor system.

42 ENGINEERING↗

DOE OSTI2015

A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Benchmarking of Heavy Ion Transport Codes

Accurate prediction of radiation fields generated by heavy ion interactions is important in medical applications, space missions, and in designing and operation of rare isotope research facilities. In recent years, several well-established computer codes in widespread use for particle and radiation transport calculations have been equipped with the capability to simulate heavy ion transport and interactions. To assess and validate these capabilities, we performed simulations of a series of benchmark-quality heavy ion experiments with the computer codes FLUKA, MARS15, MCNPX, and PHITS. We focus on the comparisons of secondary neutron production. Results are encouraging; however, further improvements in models and codes and additional benchmarking are required.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Report of the Task Group 186 on model-based dose calculation methods in brachytherapy beyond the TG-43 formalism: Current status and recommendations for clinical implementation

The charge of Task Group 186 (TG-186) is to provide guidance for early adopters of model-based dose calculation algorithms (MBDCAs) for brachytherapy (BT) dose calculations to ensure practice uniformity. Contrary to external beam radiotherapy, heterogeneity correction algorithms have only recently been made available to the BT community. Yet, BT dose calculation accuracy is highly dependent on scatter conditions and photoelectric effect cross-sections relative to water. In specific situations, differences between the current water-based BT dose calculation formalism (TG-43) and MBDCAs can lead to differences in calculated doses exceeding a factor of 10. MBDCAs raise three major issues that are not addressed by current guidance documents: (1) MBDCA calculated doses are sensitive to the dose specification medium, resulting in energy-dependent differences between dose calculated to water in a homogeneous water geometry (TG-43), dose calculated to the local medium in the heterogeneous medium, and the intermediate scenario of dose calculated to a small volume of water in the heterogeneous medium. (2) MBDCA doses are sensitive to voxel-by-voxel interaction cross sections. Neither conventional single-energy CT nor ICRU/ICRP tissue composition compilations provide useful guidance for the task of assigning interaction cross sections to each voxel. (3) Since each patient-source-applicator combination is unique, having reference data for each possible combination to benchmark MBDCAs is an impractical strategy. Hence, a new commissioning process is required. TG-186 addresses in detail the above issues through the literature review and provides explicit recommendations based on the current state of knowledge. TG-43-based dose prescription and dose calculation remain in effect, with MBDCA dose reporting performed in parallel when available. In using MBDCAs, it is recommended that the radiation transport should be performed in the heterogeneous medium and, at minimum, the dose to the local medium be reported along with the TG-43 calculated doses. Assignments of voxel-by-voxel cross sections represent a particular challenge. Electron density information is readily extracted from CT imaging, but cannot be used to distinguish between different materials having the same density. Therefore, a recommendation is made to use a number of standardized materials to maintain uniformity across institutions. Sensitivity analysis shows that this recommendation offers increased accuracy over TG-43. MBDCA commissioning will share commonalities with current TG-43-based systems, but in addition there will be algorithm-specific tasks. Two levels of commissioning are recommended: reproducing TG-43 dose parameters and testing the advanced capabilities of MBDCAs. For validation of heterogeneity and scatter conditions, MBDCAs should mimic the 3D dose distributions from reference virtual geometries. Potential changes in BT dose prescriptions and MBDCA limitations are discussed. When data required for full MBDCA implementation are insufficient, interim recommendations are made and potential areas of research are identified. Application of TG-186 guidance should retain practice uniformity in transitioning from the TG-43 to the MBDCA approach.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

Variational Nodal 2D/1D Transport/Diffusion Solutions of the C5G7 Benchmark Problems

This work is the continuation of our effort to generalize the variational nodal method (VNM) for application to pin resolved whole-core PWR problems. To this end, a 2D/1D VNM method without spatial homogenization is formulated and implemented in the PANX code. We employ diffusion theory in the axial direction combined with two-dimensional transport in the x-y plane. In our initial work, we employed the standard spherical harmonics method. To increase accuracy and reduce computational effort, we present two refinements: First, the even-parity integral method within the nodes reduces the computational effort required to form the response matrices. Second, the use of quasi-reflected interface conditions reduces the dimension of the resulting response matrices and therefore the CPU time required to solve the equations. We apply the method to the three-dimensional, unrodded C5G7 benchmark problem.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Variational Nodal 2D/1D Transport/Diffusion Solutions of the C5G7 Benchmark Problems

This work is the continuation of our effort to generalize the variational nodal method (VNM) for application to pin-resolved whole-core PWR problems. To this end, a 2D/1D VNM method without spatial homogenization is formulated and implemented in the PANX code. We employ diffusion theory in the axial direction combined with two-dimensional transport in the x-y plane. In our initial work, we employed the standard spherical harmonics method. To increase accuracy and reduce computational effort, we present two refinements: First, the even-parity integral method within the nodes reduces the computational effort required to form the response matrices. Second, the use of quasi-reflected interface conditions reduces the dimension of the resulting response matrices and therefore the CPU time required to solve the equations. We apply the method to the three-dimensional, un-rodded C5G7 benchmark problem. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Availability of Neutronics Benchmarks in the ICSBEP and IRPhEP Handbooks for Computational Tools Testing

In the past several decades, numerous experiments have been performed worldwide to support reactor operations, measurements, design, and nuclear safety. Those experiments represent an extensive international investment in infrastructure, expertise, and cost, representing significantly valuable resources of data supporting past, current, and future research activities. Those valuable assets represent the basis for recording, development, and validation of our nuclear methods and integral nuclear data [1]. The loss of these experimental data, which has occurred all too much in the recent years, is tragic. The high cost to repeat many of these measurements can be prohibitive, if not impossible, to surmount. Two international projects were developed, and are under the direction of the Organisation for Co-operation and Development Nuclear Energy Agency (OECD NEA) to address the challenges of not just data preservation, but evaluation of the data to determine its merit for modern and future use. The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was established to identify and verify comprehensive critical benchmark data sets; evaluate the data, including quantification of biases and uncertainties; compile the data and calculations in a standardized format; and formally document the effort into a single source of verified benchmark data [2]. Similarly, the International Reactor Physics Experiment Evaluation Project (IRPhEP) was established to preserve integral reactor physics experimental data, including separate or special effects data for nuclear energy and technology applications [3]. Annually, contributors from around the world continue to collaborate in the evaluation and review of select benchmark experiments for preservation and dissemination. The extensively peer-reviewed integral benchmark data can then be utilized to support nuclear design and safety analysts to validate the analytical tools, methods, and data needed for next-generation reactor design, safety analysis requirements, and all other front- and back-end activities contributing to the overall nuclear fuel cycle where quality neutronics calculations are paramount.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗

DOE OSTI2013

Multidimensional Multiphysics Simulation of TRISO Particle Fuel

Multidimensional multiphysics analysis of TRISO-coated particle fuel using the BISON finite-element based nuclear fuels code is described. The governing equations and material models applicable to particle fuel and implemented in BISON are outlined. Code verification based on a recent IAEA benchmarking exercise is described, and excellant comparisons are reported. Multiple TRISO-coated particles of increasing geometric complexity are considered. It is shown that the code's ability to perform large-scale parallel computations permits application to complex 3D phenomena while very efficient solutions for either 1D spherically symmetric or 2D axisymmetric geometries are straightforward. Additionally, the flexibility to easily include new physical and material models and uncomplicated ability to couple to lower length scale simulations makes BISON a powerful tool for simulation of coated-particle fuel. Future code development activities and potential applications are identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRSDate not supplied

Enabling Execution of a Legacy CFD Mini Application on Accelerators Using OpenMP

We describe the process and outcome of our efforts to port a legacy Fortran benchmark code to heterogeneous GPU-accelerated computing architectures using OpenMP. The benchmark code is one of the multi-zone NAS Parallel Benchmarks (NPB-MZ) called SP-MZ. This “mini-app” mimics the computation and data movement that is found in popular legacy and modern implicit computational fluid dynamics (CFD)solvers. Our objective was to examine how efficiently legacy Fortran codes can be ported to accelerators by leveraging OpenMP directives. We describe the development and optimization process and demonstrate the performance impact of various code modifications. We show select profiling results from the Nvidia nvvp profiler to help others diagnose and overcome performance issues in their own applications. We present results for two compute systems endowed with Nvidia V100 accelerators.

Ioannis Nompelis↗

NASA NTRS2016

Performance Evaluation of an Intel Haswell- and Ivy Bridge-Based Supercomputer Using Scientific and Engineering Applications

We present a performance evaluation conducted on a production supercomputer of the Intel Xeon Processor E5- 2680v3, a twelve-core implementation of the fourth-generation Haswell architecture, and compare it with Intel Xeon Processor E5-2680v2, an Ivy Bridge implementation of the third-generation Sandy Bridge architecture. Several new architectural features have been incorporated in Haswell including improvements in all levels of the memory hierarchy as well as improvements to vector instructions and power management. We critically evaluate these new features of Haswell and compare with Ivy Bridge using several low-level benchmarks including subset of HPCC, HPCG and four full-scale scientific and engineering applications. We also present a model to predict the performance of HPCG and Cart3D within 5%, and Overflow within 10% accuracy.

Ivy Bridge↗

DOE OSTI2012

Improvement of three-field based safety analysis code, SPACE, through verification and validation

To verify and validate the state-of-the-art safety analysis code, SPACE, features of three field governing equations were arranged and the comparative analysis with both analytic solution and experimental benchmarks were performed. With the world wide streamline on the safety analysis, SPACE uses two-fluid, three-field governing equations which aim to implement multi-dimensional and multi-scaled analysis. Through the Verification and Validation (V and V), developing code based on the three-field governing equation have not only been confirmed but also improved. V and V activities on SPACE have been conducted as to interfacial drag model in vertical turbulent flow. The verification of the interfacial drag model was based on cell size sensitivity test for confirming feasible calculation range of cell size. Furthermore, through the validation with analytic solution, the modification of the interfacial drag model in vertical turbulent annulus flow was carried out and the nominated model was incorporated. Modified interfacial drag model, Asali's correlation, yields improved result than previous interfacial drag model. The validation with experimental benchmarks had also been performed on the nearly horizontal counter current limitation. To confirm the possibility of the further application of the CCFL model in case with horizontal pipe, validation with nearly horizontal pipe experiment was carried out. V and V activities of SPACE with analytic solution and experimental benchmarks allow us to confirm/identify the tailorability for safety analysis. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2000

Testing New Programming Paradigms with NAS Parallel Benchmarks

Over the past decade, high performance computing has evolved rapidly, not only in hardware architectures but also with increasing complexity of real applications. Technologies have been developing to aim at scaling up to thousands of processors on both distributed and shared memory systems. Development of parallel programs on these computers is always a challenging task. Today, writing parallel programs with message passing (e.g. MPI) is the most popular way of achieving scalability and high performance. However, writing message passing programs is difficult and error prone. Recent years new effort has been made in defining new parallel programming paradigms. The best examples are: HPF (based on data parallelism) and OpenMP (based on shared memory parallelism). Both provide simple and clear extensions to sequential programs, thus greatly simplify the tedious tasks encountered in writing message passing programs. HPF is independent of memory hierarchy, however, due to the immaturity of compiler technology its performance is still questionable. Although use of parallel compiler directives is not new, OpenMP offers a portable solution in the shared-memory domain. Another important development involves the tremendous progress in the internet and its associated technology. Although still in its infancy, Java promisses portability in a heterogeneous environment and offers possibility to "compile once and run anywhere." In light of testing these new technologies, we implemented new parallel versions of the NAS Parallel Benchmarks (NPBs) with HPF and OpenMP directives, and extended the work with Java and Java-threads. The purpose of this study is to examine the effectiveness of alternative programming paradigms. NPBs consist of five kernels and three simulated applications that mimic the computation and data movement of large scale computational fluid dynamics (CFD) applications. We started with the serial version included in NPB2.3. Optimization of memory and cache usage was applied to several benchmarks, noticeably BT and SP, resulting in better sequential performance. In order to overcome the lack of an HPF performance model and guide the development of the HPF codes, we employed an empirical performance model for several primitives found in the benchmarks. We encountered a few limitations of HPF, such as lack of supporting the "REDISTRIBUTION" directive and no easy way to handle irregular computation. The parallelization with OpenMP directives was done at the outer-most loop level to achieve the largest granularity. The performance of six HPF and OpenMP benchmarks is compared with their MPI counterparts for the Class-A problem size in the figure in next page. These results were obtained on an SGI Origin2000 (195MHz) with MIPSpro-f77 compiler 7.2.1 for OpenMP and MPI codes and PGI pghpf-2.4.3 compiler with MPI interface for HPF programs.

Jin, H.↗

DOE OSTI2020

Application of the Rossi-alpha method to simulations of HEU and organic scintillators

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook contains thousands of high-quality benchmark measurements that include detailed descriptions of experiment designs and exhaustive accounting of uncertainties. These benchmarks are used extensively by the criticality safety and nuclear data communities. A subcritical benchmark involving bare, highly enriched uranium (HEU) has yet to be accepted to the handbook. The Measurement of Uranium Subcritical and Critical (MUSiC) was proposed to address this gap. MUSiC will be performed at the National Criticality Experiments Research Center (NCERC) and will leverage bare HEU hemisphere shells that can be assembled in a variety of configurations. The measurement has the following key benefits: it will be the first set of fast, subcritical measurements of HEU to be submitted to ICSBEP; ten configurations will be measured spanning from nearly no multiplication to critical (e.g., it is a measurement of similar systems with different re activities); measurements of an all-HEU system will be of value for nuclear data validation, providing results that assist in determining biases in both measurements and simulations. A variety of detector systems will be used including a Neutron Multiplicity Array Detector (NoMAD) system (similar to the MC-15), four small volume 0.635 cm (#8960;) × 7.59 cm 3He detectors (ideal for measuring prompt neutron decay constants due to their fast recovery speed), and an array of eight 5.08 cm (#8960;) × 5.08 cm EJ-309 organic scintillator detectors. The focus of this work is the simulation of the subcritical MUSiC configurations including the EJ-309 detectors and the application of the Rossi-α method. The EJ-309 organic scintillator detector array is a new detection system that will be deployed at NCERC. Organic scintillators are ideal for measurements of fast, subcritical systems due to their short time response on the order of nanoseconds.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Design & Implementation of MACSio

We are proposing to develop “MACSio” (pronounced “max-ee-oh”), a Multi-purpose, Application-Centric, Scalable I/O proxy application. It is being proposed to fill a long existing void in co-design proxy applications that allow for I/O performance testing and evaluation of tradeoffs in data model interfaces and parallel I/O paradigms for multi-physics, HPC applications. Two key design features of MACSio will set it apart from existing I/O benchmarking tools. The first is the level of abstraction (LOA) at which MACSio is being designed to operate. The second is the degree of flexibility MACSio is being designed to provide in driving an HPC I/O workload through parameterized, user-defined data objects and a variety of parallel I/O paradigms and I/O interfaces. Combined, these features will allow MACSio to closely mimic I/O workloads for a wide variety of real applications and, in particular, multi-physics applications where data object distribution and composition vary dramatically both within and across parallel tasks. These data objects can then be marshaled using one or more I/O interfaces and parallel I/O paradigms, allowing for direct comparisons of software interfaces, parallel I/O paradigms, and filesystem technologies with the same set of customizable data objects.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Lifetime laser damage performance of β-Ga 2 O 3 for high power applications

Gallium oxide (Ga 2 O 3 ) is an emerging wide bandgap semiconductor with potential applications in power electronics and high power optical systems where gallium nitride and silicon carbide have already demonstrated unique advantages compared to gallium arsenide and silicon-based devices. Establishing the stability and breakdown conditions of these next-generation materials is critical to assessing their potential performance in devices subjected to large electric fields. Here, by using systematic laser damage performance tests, we establish that β-Ga 2 O 3 has the highest lifetime optical damage performance of any conductive material measured to date, above 10 J/cm2 (1.4 GW/cm2). This has direct implications for its use as an active component in high power laser systems and may give insight into its utility for high-power switching applications. Both heteroepitaxial and bulk β-Ga 2 O 3 samples were benchmarked against a heteroepitaxial gallium nitride sample, revealing an order of magnitude higher optical lifetime damage threshold for β-Ga 2 O 3 . Photoluminescence and Raman spectroscopy results suggest that the exceptional damage performance of β-Ga 2 O 3 is due to lower absorptive defect concentrations and reduced epitaxial stress.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Defining and applying an electricity demand flexibility benchmarking metrics framework for grid-interactive efficient commercial buildings

Building demand flexibility (DF) research has recently gained attention. To unlock building DF as a predictable grid resource, we must establish a quantitative understanding of the resource size, performance variability, and predictability based on large empirical datasets. Researchers have proposed various sets of theoretical metrics to measure this performance. Some metrics have been applied to simulation results, but most fall short of exploring the complexities in real building applications. There are practical metrics used in individual demand response field studies but they alone cannot fulfil the job of DF benchmarking across a diverse group of buildings. The electrical grid's geographically diverse and changing nature presents challenges to comparing building DF performance measured under different conditions (i.e., benchmarking DF). To address this challenge, a novel DF benchmarking framework focused on load shedding and shifting is presented; the foundation is a set of simple, proven single-event metrics with attributes describing event conditions. These enable benchmarking and visualization in different dimensions for identifying trends that represent how these attributes influence DF. To test its feasibility and scalability, the DF framework was applied to two case studies of 11 office buildings and 121 big-box retail buildings with demand response participation data. Furthermore, these examples provided a pathway for using both building level benchmarking and aggregation to extract insights into building DF about magnitude, consistency, and influential factors. Potential applications of the framework and real-world values have been identified for grid and building stakeholders.

24 POWER TRANSMISSION AND DISTRIBUTION↗