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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Understanding the Computing and Analysis Needs for Resiliency of Power Systems from Severe Weather Impacts

As the frequency and intensity of severe weather has increased, its effect on the electric grid has manifested in the form of significantly more and larger outages in the United States. This has become especially true for regions that were previously isolated from weather extremes. In this paper, we analyze the weather impacts on the electric power grid across a variety of weather conditions, draw correlations, and provide practical insights into the operational state of these systems. High resolution computational modeling of specific meteorological variables, computational approaches to solving power system models under these conditions, and the types of resiliency needs are highlighted as goal-oriented computing approaches are being built to address grid resiliency needs. An example analysis correlating outages to 1km day-ahead weather from two historical winter storms, calculated on a large cluster using a combination of interpolated and extrapolated inputs from multiple instrumented sites to workflows that produce primary meteorological outputs, is shown as initial proof of concept.

analysis↗
DOE OSTI2015

Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to our previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Theoretical Study of the Structure and Assembly of Janus Rods

Microscopic integral equation theory is applied to investigate the real and Fourier space structure and phase behavior of compositionally symmetric AB Janus rods that interact via hard core excluded volume interactions and competing repulsive and attractive tail potentials. If the spatial range of the latter are short and equal, chemical asymmetry results in attraction-driven assembly into a cylindrical micellar structure of spatial periodicity between one and two rods lengths. The apparent microphase spinodal ordering temperature increases with attraction range and rod length, and the microdomain coherence length strongly grows upon cooling. However, as the tail repulsion range increases significantly, the micellar morphology is destroyed and a new repulsion-driven ordering emerges at high volume fractions characterized by a much smaller spatial periodicity. We also find a tight correlation between the local attraction-induced clustering (quantified by the excess number of nearest neighbors) and the microdomain-scale ordering (measured by the amplitude of the intense low wavevector peak of the collective structure factor). Moreover, the former converges to a unique value at the microphase spinodal temperature for all volume fractions, repulsion strengths, and tail repulsion ranges studied, in qualitative contrast to the behavior of the repulsive-interaction driven ordering phenomena. Furthermore, the phase behavior trends of the integral equation approach are compared to a computationally and conceptually simpler mean field hybrid formulation based on a random phase approximation treatment of tail potentials, thereby allowing the role of physical clustering, interparticle correlations, and microdomain scale concentration fluctuations to be assessed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A spatially-resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity

Structural materials used in nuclear reactors face severe degradation in mechanical properties, such as hardening and embrittlement. At the microscopic scale, this occurs due to creation and accumulation of irradiation-induced defects and their interaction with system dislocations. Although techniques exist which can model evolution of irradiation defects, for instance kinetic transport theory-based models, their interaction with mechanical deformation of the bulk material has not been investigated extensively. In this work, we demonstrate a novel spatially-resolved multiscale coupling between microscopic irradiation defect evolution, modeled using Stochastic Cluster Dynamics (SCD) and macroscopic mechanical deformation modeled using a finite-deformation plasticity model. SCD is used to determine the statistically averaged defect cluster spacing, dependent on operating conditions such as irradiation dose and temperature. This acts as an initial condition that governs the critical resolved shear stress of dislocation glide in the macroscopic plasticity model. This framework is used to predict mechanical behavior in post-mortem test of irradiated Tungsten samples, which has found its importance as structural material used in nuclear reactors. The results obtained using the coupled approach are in good agreement with experimental data of uniaxial tension tests. The model is able to capture the effect of temperature and irradiation dose on the material hardening. Two methods are proposed to estimate hardness – using Tabor's Law relating uniaxial yield stress to hardness and from flat-punch simulations. The results are in reasonable agreement with hardness data from micro-indentation experiments of irradiated Tungsten samples. Finally, the model is also able to reveal microstructural details such as spatial variation in defect density and local stress.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

RELICS OF GALAXY MERGING: OBSERVATIONAL PREDICTIONS FOR A WANDERING MASSIVE BLACK HOLE AND ACCOMPANYING STAR CLUSTER IN THE HALO OF M31

Galaxies and massive black holes (BHs) presumably grow via galactic merging events and subsequent BH coalescence. As a case study, we investigate the merging event between the Andromeda galaxy (M31) and a satellite galaxy. We compute the expected observational appearance of the massive BH that was at the center of the satellite galaxy prior to the merger and is currently wandering in the M31 halo. We demonstrate that a radiatively inefficient accretion flow with a bolometric luminosity of a few tens of solar luminosities develops when Hoyle-Lyttleton accretion onto the BH is assumed. We compute the associated broadband spectrum and show that the radio band (observable with EVLA, ALMA, and the Square Kilometre Array) is the best frequency range in which to detect the emission. We also evaluate the mass and the luminosity of the stars bound by the wandering BH and find that such a star cluster is sufficiently luminous that it could correspond to one of the star clusters found by the PAndAS survey. The discovery of a relic massive BH wandering in a galactic halo will provide a direct means of investigating in detail the coevolution of galaxies and BHs. It also means a new population of BHs (off-center massive BHs) and offers targets for clean BH imaging that avoid strong interstellar scattering in the centers of galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A scalable approach to solving dense linear algebra problems on hybrid CPU-GPU systems

Aiming to fully exploit the computing power of all CPUs and all graphics processing units (GPUs) on hybrid CPU-GPU systems to solve dense linear algebra problems, in this paper we design a class of heterogeneous tile algorithms to maximize the degree of parallelism, to minimize the communication volume, and to accommodate the heterogeneity between CPUs and GPUs. The new heterogeneous tile algorithms are executed upon our decentralized dynamic scheduling runtime system, which schedules a task graph dynamically and transfers data between compute nodes automatically. The runtime system uses a new distributed task assignment protocol to solve data dependencies between tasks without any coordination between processing units. By overlapping computation and communication through dynamic scheduling, we are able to attain scalable performance for the double-precision Cholesky factorization and QR factorization. Finally, our approach demonstrates a performance comparable to Intel MKL on shared-memory multicore systems and better performance than both vendor (e.g., Intel MKL) and open source libraries (e.g., StarPU) in the following three environments: heterogeneous clusters with GPUs, conventional clusters without GPUs, and shared-memory systems with multiple GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles

Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which has to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex Accelerated Molecular Dynamics trajectories exhibiting shape uctuations in Pt nanoclusters. This analysis provides an easily-interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

HPC Usage Behavior Analysis and Performance Estimation with Machine Learning Techniques

Most researchers with little high performance computing (HPC) experience have difficulties productively using the supercomputing resources. To address this issue, we investigated usage behaviors of the world s fastest academic Kraken supercomputer, and built a knowledge-based recommendation system to improve user productivity. Six clustering techniques, along with three cluster validation measures, were implemented to investigate the underlying patterns of usage behaviors. Besides manually defining a category for very large job submissions, six behavior categories were identified, which cleanly separated the data intensive jobs and computational intensive jobs. Then, job statistics of each behavior category were used to develop a knowledge-based recommendation system that can provide users with instructions about choosing appropriate software packages, setting job parameter values, and estimating job queuing time and runtime. Experiments were conducted to evaluate the performance of the proposed recommendation system, which included 127 job submissions by users from different research fields. Great feedback indicated the usefulness of the provided information. The average runtime estimation accuracy of 64.2%, with 28.9% job termination rate, was achieved in the experiments, which almost doubled the average accuracy in the Kraken dataset.

Zhang, Hao↗
DOE OSTI2012

Higher-order adaptive finite-element methods for orbital-free density functional theory

In the present work, we study various numerical aspects of higher-order finite-element discretizations of the non-linear saddle-point formulation of orbital-free density-functional theory. We first investigate the robustness of viable solution schemes by analyzing the solvability conditions of the discrete problem. We find that a staggered solution procedure where the potential fields are computed consistently for every trial electron-density is a robust solution procedure for higher-order finite-element discretizations. We next study the convergence properties of higher-order finite-element discretizations of orbital-free density functional theory by considering benchmark problems that include calculations involving both pseudopotential as well as Coulomb singular potential fields. Our numerical studies suggest close to optimal rates of convergence on all benchmark problems for various orders of finite-element approximations considered in the present study. We finally investigate the computational efficiency afforded by various higher-order finite-element discretizations, which constitutes the main aspect of the present work, by measuring the CPU time for the solution of discrete equations on benchmark problems that include large Aluminum clusters. In these studies, we use mesh coarse-graining rates that are derived from error estimates and an a priori knowledge of the asymptotic solution of the far-field electronic fields. Our studies reveal a significant 100-1000 fold computational savings afforded by the use of higher-order finite-element discretization, alongside providing the desired chemical accuracy. We consider this study as a step towards developing a robust and computationally efficient discretization of electronic structure calculations using the finite-element basis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Distance Metrics and Clustering Methods for Mixed-type Data

In spite of the abundance of clustering techniques and algorithms, clustering mixed interval (continuous) and categorical (nominal and/or ordinal) scale data remain a challenging problem. In order to identify the most effective approaches for clustering mixed–type data, we use both theoretical and empirical analyses to present a critical review of the strengths and weaknesses of the methods identified in the literature. Here, the guidelines on approaches to use under different scenarios are provided, along with potential directions for future research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

FY19 Status Report on the Computing Systems for the Yucca Mountain Project TSPA-LA Models and Preliminary Testing of a Selected Process Model

Sandia National Laboratories continued evaluation of total system performance assessment (TSPA) computing systems for the previously considered Yucca Mountain Project. This was done to maintain the operational readiness of the computing infrastructure (computer hardware and software) and knowledge capability for total system performance assessment) type analysis, as directed by the National Nuclear Security Administration (NNSA), DOE 2010. The FY19 task included continued operation of the cluster; maintenance of the TSPA-LA models (with Gold Sim 9.60.300); preliminary assessment of the status of the Infiltration Model (a process model that feeds the TSPA-LA). In addition, precautionary actions were needed to extend the life of the cluster hardware. To do that, three new nodes were added to the cluster. In the event any of the original nodes fail they will be replaced with the new nodes, thereby maintaining the core capability. The 2014 cluster and supporting software systems are currently fully operational to support TSPA-LA type analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

State Preparation of Antisymmetrized Geminal Power on a Quantum Computer without Number Projection

The antisymmetrized geminal power (AGP) is equivalent to the number projected Bardeen–Cooper–Schrieffer (PBCS) wave function. It is also an elementary symmetric polynomial (ESP) state. We generalize previous research on deterministically implementing the Dicke state to a state preparation algorithm for an ESP state, or equivalently AGP, on a quantum computer. Our method is deterministic and has polynomial cost, and it does not rely on number symmetry breaking and restoration. We also show that our circuit is equivalent to a disentangled unitary paired coupled cluster operator and a layer of unitary Jastrow operator acting on a single Slater determinant. Here, the method presented herein highlights the ability of disentangled unitary coupled cluster to capture nontrivial entanglement properties that are hardly accessible with traditional Hartree–Fock based electronic structure methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Beyond the brim of the hat: Kinematics of globular clusters out to large radii in the Sombrero galaxy

We have obtained radial velocity measurements for 51 new globular clusters around the Sombrero galaxy. These measurements were obtained using spectroscopic observations from the AAOmega spectrograph on the Anglo-Australian Telescope and the Hydra spectrograph at WIYN. Combining our own past measurements and velocity measurements obtained from the literature, we have constructed a large database of radial velocities that contains a total of 360 confirmed globular clusters. Previous studies' analyses of the kinematics and mass profile of the Sombrero globular cluster system have been constrained to the inner ∼9' (∼24 kpc or ∼5R{sub e} ), but our new measurements have increased the radial coverage of the data, allowing us to determine the kinematic properties of M104 out to ∼15' (∼41 kpc or ∼9R{sub e} ). We use our set of radial velocities to study the GC system kinematics and to determine the mass profile and V-band mass-to-light profile of the galaxy. We find that M/L{sub V} increases from 4.5 at the center to a value of 20.9 at 41 kpc (∼9R{sub e} or 15'), which implies that the dark matter halo extends to the edge of our available data set. We compare our mass profile at 20 kpc (∼4R{sub e} or ∼7.'4) to the mass computed from X-ray data and find good agreement. We also use our data to look for rotation in the globular cluster system as a whole, as well as in the red and blue subpopulations. We find no evidence for significant rotation in any of these samples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

The three-body cluster energy for the isospin asymmetric nucleonic matter in the LOCV formalism

Highlights: • The present LOCV symmetry energy becomes consistent with those of other approaches. • The TBI becomes important in the IASM computation, at the low proton to neutron ratio. • The TBC energy notably affects the IASM EOS around the saturation point. - Abstract: The equation of state (EOS) of the isospin asymmetric nucleonic matter (IASM) is studied in the Lowest Order Constrained Variational (LOCV) formalism, using the AV18 two-body potential with a density-dependent three-body interaction (TBI), which was proposed by Lagaris and Pandharipande (LP) in 1981. In the LOCV framework, an adjustment mechanism is introduced for finding the appropriate parameters of the TBI. It is shown that, assuming the TBI, the corresponding LOCV symmetric nuclear (pure neutron) matter results fairly agree with those of Fermi Hypernetted Chain (FHNC). Also, the contribution of the averaged three-body cluster (TBC) energy is evaluated, at different proton to neutron ratios R. Employing the TBI, up to ρ=0.5 fm{sup −3}, the TBC energy ranges from −6 to 6 MeV per particle which considerably changes the IASM EOS, especially at low densities. Moreover, employing the TBI, the LOCV IASM state-averaged correlation functions (effective potentials) and the nucleon–nucleon distribution functions (NNDF) are reported. It is illustrated that, by increasing the density (ratio R), the impact of the TBI becomes much more evident. Finally, it should be noted that, the IASM FHNC and Monte Carlo (MC) data are not available for comparison.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Distributing Power Grid State Estimation on HPC Clusters A System Architecture Prototype

The future power grid is expected to further expand with highly distributed energy sources and smart loads. The increased size and complexity lead to increased burden on existing computational resources in energy control centers. Thus the need to perform real-time assessment on such systems entails efficient means to distribute centralized functions such as state estimation in the power system. In this paper, we present our early prototype of a system architecture that connects distributed state estimators individually running parallel programs to solve non-linear estimation procedure. The prototype consists of a middleware and data processing toolkits that allows data exchange in the distributed state estimation. We build a test case based on the IEEE 118 bus system and partition the state estimation of the whole system model to available HPC clusters. The measurement from the testbed demonstrates the low overhead of our solution.

Distributed architecture↗
DOE OSTI2022

Fock-Space Schrieffer–Wolff Transformation: Classically-Assisted Rank-Reduced Quantum Phase Estimation Algorithm

We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we focus on the Schrieffer–Wolff (SW) transformation of the electronic Hamiltonians for molecular systems that provides significant simplifications of quantum circuits for simulations of quantum dynamics. We demonstrate that by employing Fock-space variants of the SW transformation (or rank-reducing similarity transformations (RRST)) one can significantly increase the locality of the qubit-mapped similarity-transformed Hamiltonians. The practical utilization of the SW-RRST formalism is associated with a series of approximations discussed in the manuscript. In particular, amplitudes that define RRST can be evaluated using conventional computers and then encoded on quantum computers. The SW-RRST QPE quantum algorithms can also be viewed as an extension of the standard state-specific coupled-cluster downfolding methods to provide a robust alternative to the traditional QPE algorithms to identify the ground and excited states for systems with various numbers of electrons using the same Fock-space representations of the downfolded Hamiltonian. The RRST formalism serves as a design principle for developing new classes of approximate schemes that reduce the complexity of quantum circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Flexible User-Defined Domain Decomposition in Kilometer-Scale E3SM Land Model Simulation

The Energy Exascale Earth System Model (E3SM) Land Model (ELM) has been extended to kilometer-scale (km-ELM) resolutions, enabling high-fidelity simulations of terrestrial processes at 1 km x 1 km grid spacing. In ELM, domain decomposition partitions the computational domain across processors, ensuring efficient parallel execution. Currently, round-robin decomposition is applied, providing a straightforward way to distribute computational workload. As ELM continues evolving at the kilometer-scale (km-scale), particularly with integrating lateral flow modeling, decomposition strategies must also account for the increased workload and data movement. This paper introduces a flexible user-defined domain decomposition framework, allowing users to customize domain partitioning based on application requirements. The impact of different decomposition strategies is evaluated across various applications concerning computation, communication, and I/O. Results demonstrate that while 1D partitioning yields superior I/O performance, k-nearest neighbors (KNN) clustering effectively reduces inter-process communication overhead. This study lays the groundwork for scalable partitioning in large-scale land surface simulations, enhancing next-generation Earth system modeling.

Wang, Dali [ORNL] (ORCID:0000000168065108)↗
DOE OSTI2012

Ab initio calculations of light-ion fusion reactions

The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. Above all nuclear scattering and reactions, which require the solution of the many-body quantum-mechanical problem in the continuum, represent an extraordinary theoretical as well as computational challenge for ab initio approaches. The ab initio No-Core Shell Model/Resonating-Group Method (NCSM/RGM) complements a microscopic cluster technique with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach is capable of describing simultaneously both bound and scattering states in light nuclei. Recent applications to light nuclei scattering and fusion reactions relevant to energy production in stars and Earth based fusion facilities, such as the deuterium-{sup 3}He fusion, are presented. Progress toward the inclusion of the three nucleon force into the formalism is outlined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗