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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Minimising the error in eigenvalue calculations involving the Boltzmann transport equation using goal-based adaptivity on unstructured meshes

This article presents a method for goal-based anisotropic adaptive methods for the finite element method applied to the Boltzmann transport equation. The neutron multiplication factor, k{sub eff}, is used as the goal of the adaptive procedure. The anisotropic adaptive algorithm requires error measures for k{sub eff} with directional dependence. General error estimators are derived for any given functional of the flux and applied to k{sub eff} to acquire the driving force for the adaptive procedure. The error estimators require the solution of an appropriately formed dual equation. Forward and dual error indicators are calculated by weighting the Hessian of each solution with the dual and forward residual respectively. The Hessian is used as an approximation of the interpolation error in the solution which gives rise to the directional dependence. The two indicators are combined to form a single error metric that is used to adapt the finite element mesh. The residual is approximated using a novel technique arising from the sub-grid scale finite element discretisation. Two adaptive routes are demonstrated: (i) a single mesh is used to solve all energy groups, and (ii) a different mesh is used to solve each energy group. The second method aims to capture the benefit from representing the flux from each energy group on a specifically optimised mesh. The k{sub eff} goal-based adaptive method was applied to three examples which illustrate the superior accuracy in criticality problems that can be obtained.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

A computationally efficient approach for calculating galaxytwo-point correlations

We developed a modification to the calculation of the two-point correlation function commonly used in the analysis of large-scale structure in cosmology. An estimator of the two-point correlation function is constructed by contrasting the observed distribution of galaxies with that of a uniformly populated random catalogue. The assumption that the distribution of random galaxies in redshift is independent of angular position allows us to replace pair-wise combinatorics with fast integration over probability maps. The new method significantly reduces the computation time while simultaneously increasing the precision of the calculation. Also, it only requires cosmological parameters at the last and least computationally expensive stage, which allows for faster exploration of the parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Regression Convolutional Neural Network for Energy Estimation in NOvA

Regression Convolutional Neural Network for Energy Estimation in NOvA" Abstract: "NOvA (NuMI Off-Axis $\nu_e$ Appearance) is a long baseline neutrino experiment designed to measure neutrino oscillations over a distance of 810 km. NOvA employs a near and far detector to observe $\nu_\mu$ disappearance and $\nu_e$ appearance of neutrinos produced by the NuMI beam at Fermilab. Energy reconstruction is critical for precise measurements of neutrino oscillation parameters and cross sections, which are functions of neutrino energy. Energy estimation remains difficult due to the complexity of detector response and final state particle kinematics. We present a regression-based convolutional neural network (CNN) method that reconstructs neutrino and lepton energies based on raw pixel inputs for NOvA. The trained model is able to reconstruct event energy for different interaction modes and complex final states containing leptons and hadrons. Studies of regression CNN networks show improved energy resolution and reduced sensitivity to calibration scale uncertainties relative to traditional kinematics-based energy reconstruction techniques. The results demonstrate the potential of the regression CNN method for neutrino physics analyses by improving on standard kinematics-based reconstruction.

Zhao, Larry [UC, Irvine (main)]↗
DOE OSTI2013

Spatially resolved assessment of hepatic function using 99mTc-IDA SPECT

Purpose: 99mTc-iminodiacetic acid (IDA) hepatobiliary imaging is usually quantified for hepatic function on the entire liver or regions of interest (ROIs) in the liver. The authors presented a method to estimate the hepatic extraction fraction (HEF) voxel-by-voxel from single-photon emission computed tomography (SPECT)/CT with a 99mTc-labeled IDA agent of mebrofenin and evaluated the spatially resolved HEF measurements with an independent physiological measurement.Methods: Fourteen patients with intrahepatic cancers were treated with radiation therapy (RT) and imaged by 99mTc-mebrofenin SPECT before and 1 month after RT. The dynamic SPECT volumes were with a resolution of 3.9 × 3.9 × 2.5 mm{sup 3}. Throughout the whole liver with approximate 50 000 voxels, voxelwise HEF quantifications were estimated and compared between using arterial input function (AIF) from the heart and using vascular input function (VIF) from the spleen. The correlation between mean of the HEFs over the nontumor liver tissue and the overall liver function measured by Indocyanine green clearance half-time (T1/2) was assessed. Variation of the voxelwise estimation was evaluated in ROIs drawn in relatively homogeneous regions of the livers. The authors also examined effects of the time range parameter on the voxelwise HEF quantification.Results: Mean of the HEFs over the liver estimated using AIF significantly correlated with the physiological measurement T1/2 (r= 0.52, p= 0.0004), and the correlation was greatly improved by using VIF (r= 0.79, p < 0.0001). The parameter of time range for the retention phase did not lead to a significant difference in the means of the HEFs in the ROIs. Using VIF and a retention phase time range of 7–30 min, the relative variation of the voxelwise HEF in the ROIs was 10%± 6% of respective mean HEF.Conclusions: The voxelwise HEF derived from 99mTc-IDA SPECT by the deconvolution analysis is feasible to assess the spatial distribution of hepatic function in the liver.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Local modeling for FRF estimation with noisy input measurements

The frequency response function (FRF) is an essential means by which dynamic systems are qualified. In recent years, local modeling approaches have been extensively researched and shown to significantly outperform traditional FRF estimators. However, the standard local modeling approach assumes a perfectly-known system input, which results in biased FRF estimates in the presence of input noise. This paper derives a simple adjustment that can be used to improve FRF estimation for systems subjected to random excitation with noisy input data. This improvement can be implemented with little modification to standard local modeling algorithms and with little additional computational burden. The adjustment is coupled with a model selection procedure to avoid underfitting and overfitting. In conclusion, the methods presented in this paper are validated on a simulation, and they are shown to reduce bias due to input noise.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Universality of the Microcanonical Entropy at Large Spin

We consider rigorous consequences of modular invariance for two-dimensional unitary non-rational CFTs with c > 1. Simple estimates for the torus partition function can lead to remarkably strong results. We show in particular that the spectral density of spin-J operators must grow like exp (π√$\frac{2}{3}$$(c - 1)$J})/√2J in any twist interval at or above (c - 1)/12, with a known twist-dependent prefactor. This proves that the large J spectrum becomes dense even without averaging over spins. For twists below (c - 1)/12 we establish that the growth must be strictly slower. Finally, we estimate how fast the maximal gap between two spin-J operators must go to zero as J becomes large.

Pal, Sridip [California Institute of Technology (C↗
DOE OSTI2015

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainly consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Extragalactic sources in Cosmic Microwave Background maps

We discuss the potential of a next generation space-borne CMB experiment for studies of extragalactic sources with reference to COrE+, a project submitted to ESA in response to the call for a Medium-size mission (M4). We consider three possible options for the telescope size: 1 m, 1.5 m and 2 m (although the last option is probably impractical, given the M4 boundary conditions). The proposed instrument will be far more sensitive than Planck and will have a diffraction-limited angular resolution. These properties imply that even the 1 m telescope option will perform substantially better than Planck for studies of extragalactic sources. The source detection limits as a function of frequency have been estimated by means of realistic simulations taking into account all the relevant foregrounds. Predictions for the various classes of extragalactic sources are based on up-to-date models. The most significant improvements over Planck results are presented for each option. COrE+ will provide much larger samples of truly local star-forming galaxies (by about a factor of 8 for the 1 m telescope, of 17 for 1.5 m, of 30 for 2 m), making possible analyses of the properties of galaxies (luminosity functions, dust mass functions, star formation rate functions, dust temperature distributions, etc.) across the Hubble sequence. Even more interestingly, COrE+ will detect, at |b| > 30°, thousands of strongly gravitationally lensed galaxies (about 2,000, 6,000 and 13,000 for the 1 m, 1.5 m and 2 m options, respectively). Such large samples are of extraordinary astrophysical and cosmological value in many fields. Moreover, COrE+ high frequency maps will be optimally suited to pick up proto-clusters of dusty galaxies, i.e. to investigate the evolution of large scale structure at larger redshifts than can be reached by other means. Thanks to its high sensitivity COrE+ will also yield a spectacular advance in the blind detection of extragalactic sources in polarization: we expect that it will detect up to a factor of 40 (1 m option) or of 160 (1.5 m option) more radio sources than can be detected by Planck and, for the first time, from several tens (1 m option) to a few hundreds (1.5 m option) of star forming galaxies. This will open a new window for studies of the global properties of magnetic fields in star forming galaxies and of their relationships with star formation rates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H{sub 2}, Be{sub 2}, H{sub 2}O, and C{sub 2}H{sub 4}). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Corrections to nucleon capture cross sections computed in truncated Hilbert spaces

Nucleon capture cross sections enter various astrophysical processes. Here, the measurement of proton capture on nuclei at astrophysically relevant low energies is a challenge, and theoretical computations in this long-wavelength regime are sensitive to the long-distance asymptotics of the wave functions. A theoretical foundation for estimating and correcting errors introduced in capture cross sections due to Hilbert space truncation has so far been lacking. We derive extrapolation formulas that relate the infrared regularized capture amplitudes to the infinite basis limit and demonstrate their efficacy for proton-proton fusion. Our results are thus relevant to current calculations of few-body capture reactions such as proton-proton fusion or proton capture on the deuteron, and they also open the way for the use of ab initio many-body wave functions represented in finite Hilbert spaces in precision calculations of nucleon capture on heavier nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2017

Turbulent transport and mixing in transitional Rayleigh-Taylor unstable flow: A priori assessment of gradient-diffusion and similarity modeling

Data from a 1152×760×1280 direct numerical simulation of a Rayleigh-Taylor mixing layer modeled after a small-Atwood-number water-channel experiment is used to investigate the validity of gradient diffusion and similarity closures a priori. The budgets of the mean flow, turbulent kinetic energy, turbulent kinetic energy dissipation rate, heavy-fluid mass fraction variance, and heavy-fluid mass fraction variance dissipation rate transport equations across the mixing layer were previously analyzed at different evolution times to identify the most important transport and mixing mechanisms. Here a methodology is introduced to systematically estimate model coefficients as a function of time in the closures of the dynamically significant terms in the transport equations by minimizing the L2 norm of the difference between the model and correlations constructed using the simulation data. It is shown that gradient-diffusion and similarity closures used for the turbulent kinetic energy K, turbulent kinetic energy dissipation rate ε, heavy-fluid mass fraction variance S, and heavy-fluid mass fraction variance dissipation rate χ equations capture the shape of the exact, unclosed profiles well over the nonlinear and turbulent evolution regimes. Using order-of-magnitude estimates for the terms in the exact transport equations and their closure models, it is shown that several of the standard closures for the turbulent production and dissipation (destruction) must be modified to include Reynolds-number scalings appropriate for Rayleigh-Taylor flow at small to intermediate Reynolds numbers. The late-time, large Reynolds number coefficients are determined to be different from those used in shear flow applications and largely adopted in two-equation Reynolds-averaged Navier-Stokes (RANS) models of Rayleigh-Taylor turbulent mixing. In addition, it is shown that the predictions of the Boussinesq model for the Reynolds stress agree better with the data when additional buoyancy-related terms are included. It is shown that an unsteady RANS paradigm is needed to predict the transitional flow dynamics from early evolution times, analogous to the small Reynolds number modifications in RANS models of wall-bounded flows in which the production-to-dissipation ratio is far from equilibrium. Although the present study is specific to one particular flow and one set of initial conditions, the methodology could be applied to calibrations of other Rayleigh-Taylor flows with different initial conditions (which may give different results during the early-time, transitional flow stages, and perhaps asymptotic stage). Finally, the implications of these findings for developing high-fidelity eddy viscosity-based turbulent transport and mixing models of Rayleigh-Taylor turbulence are discussed.

42 ENGINEERING↗
DOE OSTI2017

The Arrow of Time in the Collapse of Collisionless Self-gravitating Systems: Non-validity of the Vlasov–Poisson Equation during Violent Relaxation

The collapse of a collisionless self-gravitating system, with the fast achievement of a quasi-stationary state, is driven by violent relaxation, with a typical particle interacting with the time-changing collective potential. It is traditionally assumed that this evolution is governed by the Vlasov–Poisson equation, in which case entropy must be conserved. We run N-body simulations of isolated self-gravitating systems, using three simulation codes, NBODY-6 (direct summation without softening), NBODY-2 (direct summation with softening), and GADGET-2 (tree code with softening), for different numbers of particles and initial conditions. At each snapshot, we estimate the Shannon entropy of the distribution function with three different techniques: Kernel, Nearest Neighbor, and EnBiD. For all simulation codes and estimators, the entropy evolution converges to the same limit as N increases. During violent relaxation, the entropy has a fast increase followed by damping oscillations, indicating that violent relaxation must be described by a kinetic equation other than the Vlasov–Poisson equation, even for N as large as that of astronomical structures. This indicates that violent relaxation cannot be described by a time-reversible equation, shedding some light on the so-called “fundamental paradox of stellar dynamics.” The long-term evolution is well-described by the orbit-averaged Fokker–Planck model, with Coulomb logarithm values in the expected range 10--12. By means of NBODY-2, we also study the dependence of the two-body relaxation timescale on the softening length. The approach presented in the current work can potentially provide a general method for testing any kinetic equation intended to describe the macroscopic evolution of N-body systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Sequential Monte Carlo sampling in hidden Markov models of nonlinear dynamical systems

We investigate the issue of which state functionals can have their uncertainty estimated efficiently in dynamical systems with uncertainty. Because of the high dimensionality and complexity of the problem, sequential Monte Carlo (SMC) methods are used. We investigate SMC methods where the proposal distribution is computed by maximum likelihood or by a linearization approach. We prove that the variance of the SMC method is bounded linearly in the number of time steps when the proposal distribution is truncated normal distribution. We also show that for a moderate large number of steps the error produced by approximation of dynamical systems linearly accumulates on the condition that the logarithm of the density function of noise is Lipschitz continuous. This finding is significant because the uncertainty in many dynamical systems, in particular, in chemical engineering systems, can be assumed to have this nature. We demonstrate our findings for a simple test case from chemical engineering. The theoretical findings provide a foundation for the parallel software SISTOS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Field-Induced Desorption of Cesium from Rhenium

Desorption of cesium atoms from a rhenium point emitter in an electric field has been studied by method of field-desorption microscopy (FDM). Dependence of the desorbing field on degree of emitter surface coverage with Cs atoms is established. The heat of Cs-atom adsorption, which is dependent on the surface concentration of adsorbate and work function of the surface, is estimated in the framework of the model of mirror-image forces for field-induced desorption. Saturation of the rhenium emitter with carbon leads to changes in the character of desorption and in the distribution of desorption zones on the emitter surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Assessment of the dose reduction potential of a model-based iterative reconstruction algorithm using a task-based performance metrology

Purpose: Different computed tomography (CT) reconstruction techniques offer different image quality attributes of resolution and noise, challenging the ability to compare their dose reduction potential against each other. The purpose of this study was to evaluate and compare the task-based imaging performance of CT systems to enable the assessment of the dose performance of a model-based iterative reconstruction (MBIR) to that of an adaptive statistical iterative reconstruction (ASIR) and a filtered back projection (FBP) technique. Methods: The ACR CT phantom (model 464) was imaged across a wide range of mA setting on a 64-slice CT scanner (GE Discovery CT750 HD, Waukesha, WI). Based on previous work, the resolution was evaluated in terms of a task-based modulation transfer function (MTF) using a circular-edge technique and images from the contrast inserts located in the ACR phantom. Noise performance was assessed in terms of the noise-power spectrum (NPS) measured from the uniform section of the phantom. The task-based MTF and NPS were combined with a task function to yield a task-based estimate of imaging performance, the detectability index (d′). The detectability index was computed as a function of dose for two imaging tasks corresponding to the detection of a relatively small and a relatively large feature (1.5 and 25 mm, respectively). The performance of MBIR in terms of the d′ was compared with that of ASIR and FBP to assess its dose reduction potential. Results: Results indicated that MBIR exhibits a variability spatial resolution with respect to object contrast and noise while significantly reducing image noise. The NPS measurements for MBIR indicated a noise texture with a low-pass quality compared to the typical midpass noise found in FBP-based CT images. At comparable dose, the d′ for MBIR was higher than those of FBP and ASIR by at least 61% and 19% for the small feature and the large feature tasks, respectively. Compared to FBP and ASIR, MBIR indicated a 46%–84% dose reduction potential, depending on task, without compromising the modeled detection performance. Conclusions: The presented methodology based on ACR phantom measurements extends current possibilities for the assessment of CT image quality under the complex resolution and noise characteristics exhibited with statistical and iterative reconstruction algorithms. The findings further suggest that MBIR can potentially make better use of the projections data to reduce CT dose by approximately a factor of 2. Alternatively, if the dose held unchanged, it can improve image quality by different levels for different tasks.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Poster - 31: Predicting IQ and hearing loss following radiotherapy in pediatric brain tumors: proton vs photon

Purpose: The increased sparing of normal tissues in intensity modulated proton therapy (IMPT) in pediatric brain tumor treatments should translate into improved neurocognitive outcomes. Models were used to estimate the intelligence quotient (IQ) and the risk of hearing loss 5 years post radiotherapy and to compare outcomes of proton against photon in pediatric brain tumors. Methods: Patients who had received intensity modulated radiotherapy (IMRT) were randomly selected from our retrospective database. The existing planning CT and contours were used to generate IMPT plans. The RBE-corrected dose was calculated for both IMPT and IMRT. For each patient, the IQ was estimated via a Monte Carlo technique, whereas the reported incidence of hearing loss as a function of cochlear dose was used to estimate the probability of occurrence. Results: The integrated brain dose was reduced in all IMPT plans, translating into a gain of 2 IQ points on average for protons for the whole cohort at 5 years post-treatment. In terms of specific diseases, the gains in IQ ranged from 0.8 points for medulloblastoma, to 2.7 points for craniopharyngioma. Hearing loss probability was evaluated on a per-ear-basis and was found to be systematically less for proton versus photon: overall 2.9% versus 7.2%. Conclusions: A method was developed to predict IQ and hearing outcomes in pediatric brain tumor patients on a case-by-case basis. A modest gain was systematically observed for proton in all patients. Given the uncertainties within the model used and our reinterpretation, these gains may be underestimated.

60 APPLIED LIFE SCIENCES↗