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At least 325 records · Page 18

Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

Abstract Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.

Chemistry↗

Using the D-Wave 2X Quantum Computer to Explore the Formation of Global Terrorist Networks

Social networks with signed edges (+/-) play an important role in an area of social network theory called structural balance. In these networks, edges represent relationships that are labeled as either friendly (+) or hostile (-). A signed social network is balanced only if all cycles of three or more nodes in the graph have an odd number of hostile edges. A fundamental property of a balanced network is that it can be cleanly divided into 2 factions, where all relationships within each faction are friendly, and all relationships between members of different factions are hostile. The more unbalanced a network is, the more edges will fail to adhere to this rule, making factions more ambiguous. Social theory suggests unbalanced networks should be unstable, a finding that has been supported by research on gangs, which shows that unbalanced relationships are associated with greater violence, possibly due to this increased ambiguity about factional allegiances (Nakamura et al). One way to estimate the imbalance in a network, if only edge relationships are known, is to assign nodes to factions that minimize the number of violations of the edge rule described above. This problem is known to be computationally NP-hard. However, Facchetti et al. have pointed out that it is equivalent to an Ising model with a Hamiltonian that effectively counts the number of edge rule violations. Therefore, finding the assignment of factions that minimizes energy of the equivalent Ising system yields an estimate of the imbalance in the network. Based on the Ising model equivalence of the signed-social network balance problem, we have used the D-Wave 2X quantum annealing computer to explore some aspects of signed social networks. Because connectivity in the D-Wave computer is limited to its particular native topology, arbitrary networks cannot be represented directly. Rather, they must be “embedded” using a technique in which multiple qubits are chained together with special weights to simulate a collection of nodes with the required connectivity. This limits the size of a fully connected network in the D-Wave to about 50 simulated nodes, using all of the approximately 1150 qubits in the machine. In order to keep within this limitation, while exploring a problem of potential social relevance, we constructed time series of historical network snapshots from Stanford’s Mapping Militants Project, where nodes represent militant organizations, and edges represent either alliances or rivalries between organizations. We constructed two series from different theaters – Iraq and Syria – spanning timelines from about 2000 to 2016, each with networks whose maximum size was in the 20-30 node range. Computationally, our experience suggests D-Wave technology is promising, providing fast, nearly constant scaling of computational effort in the main part of the calculation that relies on the quantum annealing cycle. However, the cost of embedding an arbitrary network of interest in the D-Wave native topology scales poorly. If the embedding cost can be amortized relative to the annealing cycle, it may be possible to gain a substantial advantage over classical computing methods, provided a large enough network can be accommodated by partitioning into subnetworks or some similar strategy. In terms of our application to networks of militant organizations, we found a rise in network imbalance in the Syrian theater that appears to correspond roughly with the entrance of the Islamic State into a milieu already populated with other groups, a phenomenon we plan to explore in more detail. In these very preliminary results, we also noticed that during at least one period where both the size and imbalance of the network increased substantially, the imbalance per edge seemed to remain fairly steady. This may suggest some adaptive behavior among the participating factions, which may also warrant further exploration.

97 MATHEMATICS AND COMPUTING↗

Uranium particle age dating, aggregation, and model age best estimators

We present important aspects of uranium particle age dating by Large-Geometry Secondary Ion Mass Spectrometry (LG-SIMS) that can introduce bias and increase model age uncertainties, especially for small, young, and/or low-enriched particles. This metrology is important for applications related to International Nuclear Safeguards. We explore influential factors related to model age estimation, including the effects of evolving surface chemistry on inter-element measurements of particles (e.g., Th and U), detector background, and aggregation methods using simulated and actual particle samples. We introduce a new model age estimator, called “mid68”, that supplements 95% confidence intervals, providing a “best estimate” and uncertainty about the most likely age. The mid68 estimator can be calculated using the Feldman and Cousins method or Bayesian methods and provides a value with a symmetric uncertainty that can be used for calculations and approximate aggregation of processed model age values when the raw data and correction factors are not available. For particles yielding low 230 Th counts amidst nonzero detector background, their underlying model age probability distributions are asymmetric, so the mid68 estimator provides additional robust information regarding the underlying model age likelihood. This study provides a comprehensive and timely examination of critical aspects of uranium particle age dating as more laboratories establish particle chronometry capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrated Arrival and Departure Schedule Optimization Under Uncertainty

In terminal airspace, integrating arrivals and departures with shared waypoints provides the potential of improving operational efficiency by allowing direct routes when possible. Incorporating stochastic evaluation as a post-analysis process of deterministic optimization, and imposing a safety buffer in deterministic optimization, are two ways to learn and alleviate the impact of uncertainty and to avoid unexpected outcomes. This work presents a third and direct way to take uncertainty into consideration during the optimization. The impact of uncertainty was incorporated into cost evaluations when searching for the optimal solutions. The controller intervention count was computed using a heuristic model and served as another stochastic cost besides total delay. Costs under uncertainty were evaluated using Monte Carlo simulations. The Pareto fronts that contain a set of solutions were identified and the trade-off between delays and controller intervention count was shown. Solutions that shared similar delays but had different intervention counts were investigated. The results showed that optimization under uncertainty could identify compromise solutions on Pareto fonts, which is better than deterministic optimization with extra safety buffers. It helps decision-makers reduce controller intervention while achieving low delays.

stochastic optimization↗

Wedge sampling for computing clustering coefficients and triangle counts on large graphs

Graphs are used to model interactions in a variety of contexts, and there is a growing need to quickly assess the structure of such graphs. Some of the most useful graph metrics are based on triangles, such as those measuring social cohesion. Despite the importance of these triadic measures, algorithms to compute them can be extremely expensive. We discuss the method of wedge sampling. This versatile technique allows for the fast and accurate approximation of various types of clustering coefficients and triangle counts. Furthermore, these techniques are extensible to counting directed triangles in digraphs. Our methods come with provable and practical time-approximation tradeoffs for all computations. We provide extensive results that show our methods are orders of magnitude faster than the state of the art, while providing nearly the accuracy of full enumeration.

97 MATHEMATICS AND COMPUTING↗

Bounds on galaxy stochasticity from halo occupation distribution modeling

The joint probability distribution of matter overdensity and galaxy counts in cells is a powerful probe of cosmology, and the extent to which variance in galaxy counts at fixed matter density deviates from Poisson shot noise is not fully understood. The lack of informed bounds on this stochasticity is currently the limiting factor in constraining cosmology with the galaxy–matter probability distribution function (PDF). We investigate stochasticity in the conditional distribution of galaxy counts along lines of sight with fixed matter density, and we present a halo occupation distribution (HOD)-based approach for obtaining plausible ranges for stochasticity parameters. To probe the high-dimensional space of possible galaxy–matter connections, we derive a set of HODs that conserve the galaxies’ linear bias and number density to produce RED M A G I C-like galaxy catalogs within the A BACUS S UMMIT suite of N -body simulations. We study the impact of individual HOD parameters and cosmology on stochasticity and perform a Monte Carlo search in HOD parameter space subject to the constraints on bias and density. In mock catalogs generated by the selected HODs, shot noise in galaxy counts spans both sub-Poisson and super-Poisson values, ranging from 80% to 133% of Poisson variance for cells with mean matter density. Nearly all of the derived HODs show a positive relationship between local matter density and stochasticity. For galaxy catalogs with higher stochasticity, modeling galaxy bias to second order is required for an accurate description of the conditional PDF of galaxy counts at fixed matter density. The presence of galaxy assembly bias also substantially extends the range of stochasticity in the super-Poisson direction. This HOD-based approach leverages degrees of freedom in the galaxy–halo connection to obtain informed bounds on nuisance model parameters and can be adapted to study other parametrizations of shot noise in galaxy counts, in particular to motivate prior ranges on stochasticity for cosmological analyses.

Britt, Dylan (ORCID:000000019905601X)↗

Haffner 16 Redux: Revisiting a Young Cluster in the Outer Galaxy

Images and spectra recorded with the Gemini Multi-Object Spectrograph on Gemini South are used to investigate the stellar content of the open cluster Haffner 16. The (i{sup ′},g{sup ′}−i{sup ′}) color–magnitude diagram (CMD) constructed from these data extends over 10 mag in i{sup ′}, sampling the cluster main sequence (MS) and 5 mag of the pre-MS (PMS). The fraction of unresolved equal mass binaries among PMS stars is estimated to be 0.6 ± 0.1. The isochrones do not track the PMS on the CMD, in the sense that the PMS has a shallower slope on the CMD than predicted by the models. Still, a dip in star counts, which is associated with the relaxation of PMS stars onto the MS, is identified near i{sup ′}=17. The depth and brightness of this feature—as well as the morphology of the cluster MS on the CMD—are matched by models with a slightly sub-solar metallicity that have an age of ∼20 Myr and a distance modulus of 12.3 ± 0.2. A light profile of Haffner 16 is constructed in the W1 filter (λ{sub cen}=3.4 μm), which suggests that the cluster is surrounded by a diffuse stellar halo. Spectra of candidate cluster MS and PMS stars selected according to location on the CMD are presented. The spectra show characteristics that are suggestive of a sub-solar metallicity. Hα emission is common among objects on the PMS locus on the CMD near i{sup ′}=18. It is suggested that the location of the Haffner 16 PMS on the CMD is affected by large-scale cool spot activity, likely induced by rapid stellar rotation.

79 ASTRONOMY AND ASTROPHYSICS↗

Implementation of a Portable HPGe for Field Contamination Assay

In this work, using MCNP to construct a detector model based initially on x-ray images of a portable high purity germanium (HPGe) detector followed by normalizing covering material values to also agree with check source responses, a validation of the model was attained. By calibrating the detector parameters using large count spectra, rigorous reproducibility is attained for high activity measurements but does not prevent deviations from normality in error distributions at the very low count events where spectral peaks are not always identifiable. The resulting model was created to allow operational assay of contamination over large areal distributions that could not otherwise be measured, such as the exhaust shaft at the Waste Isolation Pilot Plant (WIPP). Results indicate that contamination levels of activity in the exhaust shaft can be assayed to within a factor of 2. Lastly, detection limits are evaluated to be well below the contamination levels, which would constitute a legal environmental release if unfiltered ventilation of the underground facility were used.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A near-infrared survey of the OMC2 region

We present an unbiased survey at 1.25-2.2 micrometers of a 0.025 sq. deg. region surrounding the core of Orion Molecular Cloud 2 (OMC-2). Analysis of the source counts and colors indicates that the majority of the sources brighter than K = +13 are not field stars. They must be members of a young association or associations within the survey area. The K band luminosity function (corrected for field star contamination using model calculations) exhibits a drop in counts at magnitudes fainter than K = +13 (approximately 0.15 solar luminosity). This is most easily explained by assuming that the association(s) are young. The lowest mass stars simply have not yet reached the main sequence. The distribution of colors across the region shows moderate correlation with molecular gas, but both reddened and unreddened stars are present along most lines of sight. Considerable reflection nebulosity is present in the region of the core cluster of OMC2 itself. Of particular interest are the thin streamers emanating from the star J9, which may be the remnant of a bipolar nebula produced by the star in the recent past.

Jones, Terry Jay↗

RGG: Reactor geometry (and mesh) generator

The reactor geometry (and mesh) generator RGG takes advantage of information about repeated structures in both assembly and core lattices to simplify the creation of geometry and mesh. It is released as open source software as a part of the MeshKit mesh generation library. The methodology operates in three stages. First, assembly geometry models of various types are generated by a tool called AssyGen. Next, the assembly model or models are meshed by using MeshKit tools or the CUBIT mesh generation tool-kit, optionally based on a journal file output by AssyGen. After one or more assembly model meshes have been constructed, a tool called CoreGen uses a copy/move/merge process to arrange the model meshes into a core model. In this paper, we present the current state of tools and new features in RGG. We also discuss the parallel-enabled CoreGen, which in several cases achieves super-linear speedups since the problems fit in available RAM at higher processor counts. Several RGG applications - 1/6 VHTR model, 1/4 PWR reactor core, and a full-core model for Monju - are reported. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Analytical Model Methodology Development and Demonstration of Approach on Used Fuel Performance Characterization for Condition of Normal Transportation

U.S. Nuclear Regulatory Commission (NRC) rules require that used nuclear fuel (UNF) rods maintain their integrity during handling, transportation, and storage to ensure maintenance of the fuel retaining boundary, safety against criticality, and long term fuel retrievability for processing and disposal. Consequently, understanding the mechanical performance of UNF rods under cumulative loading stemming from handling, normal conditions of transport (NCT), and normal conditions of storage (NCS) is necessary as their performance under these conditions establishes part of their safety basis. The U.S. Department of Energy (DOE) commissioned a multi-laboratory team consisting of subject matter experts at Pacific Northwest National Laboratory, Idaho National Laboratory, Sandia National Laboratory, and Oak Ridge National Laboratory to develop a methodology to examine the structural performance and potential for failure of UNF under NCT and to perform a demonstration of this methodology for a typical UNF transportation campaign. This team prepared a Research, Development, and Demonstration (RD&D) Plan that describes a methodology, including development and use of analytical models, to evaluate loading and associated mechanical responses of UNF rods and key structural components during NCT. The initial scope of this plan has now been fully executed. The demonstration of the methodology laid out in the RD&D plan is focused on structural performance evaluation of Westinghouse Electric 17×17 OFA pressurized water reactor fuel assemblies with a discharge burnup range of 30 58 GWd/MTU (assembly average), loaded in a representative high-capacity (=32 fuel rod assemblies) transportation package and transported on a 3000 mile rail journey. In general, the modeling and simulation approach consists of three levels; the cask level, the fuel assembly level, and the fuel rod level. This modeling approach utilized finite element analysis sub-modeling techniques to accurately model the complete spent nuclear fuel transport system on the railcar (cask restraint structure, cask, basket, assembly, and fuel rods). The sub-modeling approach allows for more detailed finite element models of individual system components, faster analysis run times for the individual sub-models, and flexibility when updating or modifying the sub-models to incorporate better excitation data, initial material properties, or other pertinent information. The final results of the initial demonstration are that cladding strains were not large enough to cause structural failure, but cyclic strains roughly projected for the entire route were significant in some cases. The number of cycles that the model hits certain strain "bins" are counted. These are extrapolated for a 3000 mile trip and the damage ratio is calculated which is the number of cycles the fuel rods hit certain strain bins over the 3000 mile journey divided by the number of cycles to failure. Under the final model and set of inputs, the total damage from summation of the worst shock and vibration cases is ~18% of the expected fatigue limit. Therefore the fuel rods are not expected to fail during NCT given the assumptions listed. Additionally, a number of sensitivity studies were performed. It was found that the areas of highest sensitivity were the cladding elastic modulus, the spacer grid stiffness, the spacer grid location, and gaps between the assembly and the cask; these findings can be used to guide future work.

Used Nuclear Fuel, Storage, Transportation, Normal↗

The Poisson tensor completion non-parametric differential entropy estimator

We introduce the Poisson tensor completion (PTC) estimator, a non-parametric differential entropy estimator. The PTC estimator leverages inter-sample relationships to compute a low-rank Poisson tensor decomposition of the frequency histogram. Our crucial observation is that the histogram bins are an instance of a space partitioning of counts and thus can be identified with a spatial Poisson process. The Poisson tensor decomposition leads to a completion of the intensity measure over all bins—including those containing few to no samples—and leads to our proposed PTC differential entropy estimator. A Poisson tensor decomposition models the underlying distribution of the count data and guarantees non-negative estimated values and so can be safely used directly in entropy estimation. Our estimator is the first tensor-based estimator that exploits the underlying spatial Poisson process related to the histogram explicitly when estimating the probability density with low-rank tensor decompositions for the purpose of tensor completion. Furthermore, we demonstrate that our PTC estimator is a substantial improvement over standard histogram-based estimators for sub-Gaussian probability distributions because of the concentration of norm phenomenon.

42 ENGINEERING↗

The Poisson tensor completion parametric estimator

We introduce the Poisson tensor completion (PTC) estimator that exploits inter-sample relationships to compute a low-rank Poisson tensor decomposition of the frequency histogram for samples of a multivariate distribution. Our crucial observation is that the histogram bins are an instance of a space partitioning of counts and thus can be identified with a spatial non-homogeneous Poisson process. The Poisson tensor decomposition leads to a completion of the mean measure over all bins—including those containing few to no samples—and leads to our proposed estimator. A Poisson tensor decomposition models the underlying distribution of the count data and guarantees non-negative estimated values obviating the need for additional constraints to ensure non-negativity. Furthermore, we demonstrate that our PTC estimator is a substantial improvement over standard histogram-based estimators for sub-Gaussian probability distributions because of the concentration of norm phenomenon.

97 MATHEMATICS AND COMPUTING↗

HerMES: CANDIDATE GRAVITATIONALLY LENSED GALAXIES AND LENSING STATISTICS AT SUBMILLIMETER WAVELENGTHS

We present a list of 13 candidate gravitationally lensed submillimeter galaxies (SMGs) from 95 deg{sup 2} of the Herschel Multi-tiered Extragalactic Survey, a surface density of 0.14 {+-} 0.04 deg{sup -2}. The selected sources have 500 {mu}m flux densities (S {sub 500}) greater than 100 mJy. Gravitational lensing is confirmed by follow-up observations in 9 of the 13 systems (70%), and the lensing status of the four remaining sources is undetermined. We also present a supplementary sample of 29 (0.31 {+-} 0.06 deg{sup -2}) gravitationally lensed SMG candidates with S {sub 500} = 80-100 mJy, which are expected to contain a higher fraction of interlopers than the primary candidates. The number counts of the candidate lensed galaxies are consistent with a simple statistical model of the lensing rate, which uses a foreground matter distribution, the intrinsic SMG number counts, and an assumed SMG redshift distribution. The model predicts that 32%-74% of our S {sub 500} {>=} 100 mJy candidates are strongly gravitationally lensed ({mu} {>=} 2), with the brightest sources being the most robust; this is consistent with the observational data. Our statistical model also predicts that, on average, lensed galaxies with S {sub 500} = 100 mJy are magnified by factors of {approx}9, with apparently brighter galaxies having progressively higher average magnification, due to the shape of the intrinsic number counts. 65% of the sources are expected to have intrinsic 500 {mu}m flux densities less than 30 mJy. Thus, samples of strongly gravitationally lensed SMGs, such as those presented here, probe below the nominal Herschel detection limit at 500 {mu}m. They are good targets for the detailed study of the physical conditions in distant dusty, star-forming galaxies, due to the lensing magnification, which can lead to spatial resolutions of {approx}0.''01 in the source plane.

79 ASTRONOMY AND ASTROPHYSICS↗

A Recursive Hypergraph Bipartitioning Framework for Reducing Bandwidth and Latency Costs Simultaneously

Intelligent partitioning models are commonly used for efficient parallelization of irregular applications on distributed systems. These models usually aim to minimize a single communication cost metric, which is either related to communication volume or message count. However, both volume- and message-related metrics should be taken into account during partitioning for a more efficient parallelization. There are only a few works that consider both of them and they usually address each in separate phases of a two-phase approach. In this work, we propose a recursive hypergraph bipartitioning framework that reduces the total volume and total message count in a single phase. In this framework, the standard hypergraph models, nets of which already capture the bandwidth cost, are augmented with message nets. The message nets encode the message count so that minimizing conventional cutsize captures the minimization of bandwidth and latency costs together. Our model provides a more accurate representation of the overall communication cost by incorporating both the bandwidth and the latency components into the partitioning objective. The use of the widely-adopted successful recursive bipartitioning framework provides the flexibility of using any existing hypergraph partitioner. In conclusion, the experiments on instances from different domains show that our model on the average achieves up to 52 percent reduction in total message count and hence results in 29 percent reduction in parallel running time compared to the model that considers only the total volume.

97 MATHEMATICS AND COMPUTING↗

Multifidelity multiobjective optimization for wake-steering strategies

Abstract. Wake steering is an emerging wind power plant control strategy where upstream turbines are intentionally yawed out of perpendicular alignment with the incoming wind, thereby “steering” wakes away from downstream turbines. However, trade-offs between the gains in power production and fatigue loads induced by this control strategy are the subject of continuing investigation. In this study, we present a multifidelity multiobjective optimization approach for exploring the Pareto front of trade-offs between power and loading during wake steering. A large eddy simulation is used as the high-fidelity model, where an actuator line representation is used to model wind turbine blades and a rainflow-counting algorithm is used to compute damage equivalent loads. A coarser simulation with a simpler loads model is employed as a supplementary low-fidelity model. Multifidelity Bayesian optimization is performed to iteratively learn both a surrogate of the low-fidelity model and an additive discrepancy function, which maps the low-fidelity model to the high-fidelity model. Each optimization uses the expected hypervolume improvement acquisition function, weighted by the total cost of a proposed model evaluation in the multifidelity case. The multifidelity approach is able to capture the logit function shape of the Pareto frontier at a computational cost only 30 % that of the single-fidelity approach. Additionally, we provide physical insights into the vortical structures in the wake that contribute to the Pareto front shape.

17 WIND ENERGY↗

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become imperative across various sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot is constructed, utilizing natural language processing (NLP) techniques, to facilitate the deployment of these ML models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

Development↗

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become imperative across various sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot is constructed, utilizing natural language processing (NLP) techniques, to facilitate the deployment of these ML models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

Development↗