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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Improving relative earthquake locations using surface-wave source corrections

SUMMARY We develop a procedure to improve estimates of relative earthquake locations using Rayleigh and Love wave arrivals for multiple earthquakes recorded at common stations. We fit predicted differential traveltimes to those measured using a cross-correlation technique, and correct the phases of the cross-correlation functions for phase delays that result from the surface-wave radiation patterns. We develop an empirical measure of uncertainty that provides realistic estimates of the errors in the earthquake locations. We investigate the effectiveness of the relocation procedure by first applying it to two suites of synthetic earthquakes. We then relocate real earthquakes in three separate regions: two ridge-transform systems and one subduction zone. We demonstrate that the inclusion of source corrections in the relocation procedure results in improved location estimates compared to relocations without source corrections. The source correction also allows for automated application of the relocation procedure, even in regions with a wide range of earthquake focal mechanisms.

Geochemistry & Geophysics↗
DOE OSTI2013

Effects of error covariance structure on estimation of model averaging weights and predictive performance

When conducting model averaging for assessing groundwater conceptual model uncertainty, the averaging weights are often evaluated using model selection criteria such as AIC, AICc, BIC, and KIC (Akaike Information Criterion, Corrected Akaike Information Criterion, Bayesian Information Criterion, and Kashyap Information Criterion, respectively). However, this method often leads to an unrealistic situation in which the best model receives overwhelmingly large averaging weight (close to 100%), which cannot be justified by available data and knowledge. It was found in this study that this problem was caused by using the covariance matrix, CE, of measurement errors for estimating the negative log likelihood function common to all the model selection criteria. This problem can be resolved by using the covariance matrix, Cek, of total errors (including model errors and measurement errors) to account for the correlation between the total errors. An iterative two-stage method was developed in the context of maximum likelihood inverse modeling to iteratively infer the unknown Cek from the residuals during model calibration. The inferred Cek was then used in the evaluation of model selection criteria and model averaging weights. While this method was limited to serial data using time series techniques in this study, it can be extended to spatial data using geostatistical techniques. The method was first evaluated in a synthetic study and then applied to an experimental study, in which alternative surface complexation models were developed to simulate column experiments of uranium reactive transport. It was found that the total errors of the alternative models were temporally correlated due to the model errors. The iterative two-stage method using Cek resolved the problem that the best model receives 100% model averaging weight, and the resulting model averaging weights were supported by the calibration results and physical understanding of the alternative models. Using Cek obtained from the iterative two-stage method also improved predictive performance of the individual models and model averaging in both synthetic and experimental studies.

error correlation↗
DOE OSTI2019

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

We introduce an implementation of the truncated many-body expansion, MBE(n), in which the n-body corrections are screened using the effective fragment potential force field, and only those that exceed a specified energy threshold are computed at a quantum-mechanical level of theory. This energy-screened MBE(n) approach is tested at the n = 3 level for a sequence of water clusters, (H2O) N=6–34 . A threshold of 0.25 kJ/mol eliminates more than 80% of the subsystem electronic structure calculations and is even more efficacious in that respect than is distance-based screening. Even so, the energy-screened MBE(3) method is faithful to a full-system quantum chemistry calculation to within 1–2 kJ/mol/monomer, even in good quality basis sets such as aug-cc-pVTZ. These errors can be reduced by means of a two-layer approach that involves a Hartree–Fock calculation for the entire cluster. Such a correction proves to be necessary in order to obtain accurate relative energies for conformational isomers of (H2O)20, but the cost of a full-system Hartree–Fock calculation remains smaller than the cost of three-body subsystem calculations at correlated levels of theory. At the level of second-order Møller–Plesset perturbation theory (MP2), a screened MBE(3) calculation plus a full-system Hartree–Fock calculation is less expensive than a full-system MP2 calculation starting at N = 12 water molecules. This is true even if all MBE(3) subsystem calculations are performed on a single 40-core compute node, i.e., without significant parallelization. Energy-screened MBE(n) thus provides a fragment-based method that is accurate, stable in large basis sets, and low in cost, even when the latter is measured in aggregate computer time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

B -meson decay constants from 2 + 1 -flavor lattice QCD with domain-wall light quarks and relativistic heavy quarks

We calculate the B-meson decay constants f B , f B s , and their ratio in unquenched lattice QCD using domain-wall light quarks and relativistic b quarks. We use gauge-field ensembles generated by the RBC and UKQCD collaborations using the domain-wall fermion action and Iwasaki gauge action with three flavors of light dynamical quarks. We analyze data at two lattice spacings of a ≈ 0.11, 0.086 fm with unitary pion masses as light as M π ≈ 290 MeV; this enables us to control the extrapolation to the physical light-quark masses and continuum. For the b quarks we use the anisotropic clover action with the relativistic heavy-quark interpretation, such that discretization errors from the heavy-quark action are of the same size as from the light-quark sector. We renormalize the lattice heavy-light axial-vector current using a mostly nonperturbative method in which we compute the bulk of the matching factor nonperturbatively, with a small correction, that is close to unity, in lattice perturbation theory. We also improve the lattice heavy-light current through O(α s a). We extrapolate our results to the physical light-quark masses and continuum using SU(2) heavy-meson chiral perturbation theory, and provide a complete systematic error budget. We obtain f B 0 = 199.5(12.6) MeV, f B + =195.6(14.9) MeV, f B s =235.4(12.2) MeV, f B s /f B 0 =1.197(50), and f B s /f B + =1.223(71), where the errors are statistical and total systematic added in quadrature. Finally, these results are in good agreement with other published results and provide an important independent cross-check of other three-flavor determinations of B-meson decay constants using staggered light quarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Improving a Mg/S Battery with YCl 3 Additive and Magnesium Polysulfide

In the originally published version of this article, the SEM image in Figure 4B inadvertently features the wrong sample. The correct Figure 4B is shown below. The authors declare that this correction does not affect the description, interpretation, or the original conclusions of the manuscript. The authors regret the inconvenience this error may have caused.

25 ENERGY STORAGE↗
DOE OSTI2017

Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias

To begin, many state-of-the-art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data from large numbers of relatively short trajectories are integrated. In this context, Markov state models (MSMs) are extremely popular because they can be used to compute stationary quantities and long-time kinetics from ensembles of short simulations, provided that these short simulations are in “local equilibrium” within the MSM states. However, over the last 15 years since the inception of MSMs, it has been controversially discussed and not yet been answered how deviations from local equilibrium can be detected, whether these deviations induce a practical bias in MSM estimation, and how to correct for them. In this paper, we address these issues: We systematically analyze the estimation of MSMs from short non-equilibrium simulations, and we provide an expression for the error between unbiased transition probabilities and the expected estimate from many short simulations. We show that the unbiased MSM estimate can be obtained even from relatively short non-equilibrium simulations in the limit of long lag times and good discretization. Further, we exploit observable operator model (OOM) theory to derive an unbiased estimator for the MSM transition matrix that corrects for the effect of starting out of equilibrium, even when short lag times are used. Finally, we show how the OOM framework can be used to estimate the exact eigenvalues or relaxation time scales of the system without estimating an MSM transition matrix, which allows us to practically assess the discretization quality of the MSM. Applications to model systems and molecular dynamics simulation data of alanine dipeptide are included for illustration. The improved MSM estimator is implemented in PyEMMA of version 2.3.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗
DOE OSTI2017

Effect of Tritium-Induced Damage on Plastic Targets from High-Density DT Permeation

Direct-drive inertial fusion experiments conducted at the Laboratory for Laser Energetics implode 860-μm-diam, 8-μm-thick glow-discharge polymer (GDP) capsules that have a solid, uniform, 60- to 80-μm-thick layer of an equimolar mixture of deuterium and tritium (DT) on their interior. The DT is permeated through the capsule’s wall up to pressures of 1000 atm in small pressure steps to prevent buckling; this occurs over many hours. The capsule is then cooled, the DT is solidified, and the uniform layer is formed using thermal gradients produced by heat deposited from beta decay of the tritium. Thermal contraction of the capsule from cooling is expected to be ~1% of the diameter. Capsules permeated with DT do not exhibit this contraction and retain their room-temperature diameter after cooling. Sources of error in the imaging system were explored, and a systematic 3 μm over measurement of the diameter was revealed and corrected. However, both GDP capsules permeated with only deuterium and polystyrene capsules permeated with DT do exhibit thermal contraction. The highly cross-linked GDP shell is under compressive stress after fabrication and experiences bond breakage when exposed to high-density DT during permeation. It is speculated that some of this compressive stress is relieved during bond cleavage and the capsule’s wall swells, which counteracts contraction during cooling. In addition, mass spectrometry of the DT gas in the permeation system has revealed the presence of hydrocarbons and other carbon-containing species that increase with time, confirming the radio-degradation of the polymer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A rigorous physics-based enhanced parameter estimation (EPE) methodology for calibration of building energy simulations

Buildings rarely perform as designed/simulated and there are numerous tangible benefits if this gap is reconciled. A new scientifically rigorous yet pragmatic methodology for calibrating building energy simulations - called Enhanced Parameter Estimation (EPE) - is proposed that allows physically relevant parameter estimation rather than a blind force-fit to energy use data. Starting with a rapidly created simulation model, calibration is performed in two stages: (a) building shell calibration with the HVAC system replaced by an ideal system that meets the loads (b) HVAC system calibration with the building shell and all internal loads replaced by a box with only process loads. In the first stage, EPE identifies a small number of high-level heat flows in the energy balance, calculates them with specifically tailored individual driving functions, introduces physically significant parameters to best accomplish energy balance, and, estimates the parameters and their uncertainty bounds. Calibration is thus done with corrective heat flows without any arbitrary tuning of input parameters. Calibration accuracy is enhanced by machine learning of the residual errors. The EPE methodology is demonstrated by means of: a synthetic building and an actual 75,000 sq. ft. building in Pennsylvania. Future work needed for widespread application is discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Interactive tools for functional annotation of bacterial genomes

Automated annotations of protein functions are error-prone because of our lack of knowledge of protein functions. For example, it is often impossible to predict the correct substrate for an enzyme or a transporter. Furthermore, much of the knowledge that we do have about the functions of proteins is missing from the underlying databases. We discuss how to use interactive tools to quickly find different kinds of information relevant to a protein’s function. Many of these tools are available via PaperBLAST (http://papers.genomics.lbl.gov). Combining these tools often allows us to infer a protein’s function. Ideally, accurate annotations would allow us to predict a bacterium’s capabilities from its genome sequence, but in practice, this remains challenging. We describe interactive tools that infer potential capabilities from a genome sequence or that search a genome to find proteins that might perform a specific function of interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Compositional phase stability of correlated electron materials within DFT+DMFT

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional theory plus dynamical mean-field theory (DFT+DMFT) formalism to address local correlations due to transition metal $\textit{d}$ electrons on compositional phase stability in the prototype rechargeable battery cathode material Li x CoO 2 , and detailed comparisons are made with the simpler DFT+$\textit{U}$ approach (i.e., the Hartree-Fock solution of the DMFT impurity problem). Local interactions are found to strongly impact the energetics of the band insulator LiCoO 2 , most significantly via the $E_g$ orbitals, which are partially occupied via hybridization with $\textit{O p}$ states. We find CoO 2 and Li 1/2 CoO 2 to be moderately correlated Fermi liquids with quasiparticle weights of 0.6–0.8 for the $T_{2g}$ states, which are most impacted by the interactions. Further, as compared to DFT+$\textit{U}$, DFT+DMFT considerably dampens the increase in total energy as $\textit{U}$ is increased, which indicates that dynamical correlations are important to describe this class of materials despite the relatively modest quasiparticle weights. Unlike DFT+$\textit{U}$, which can incorrectly drive Li x CoO 2 toward spurious phase separating or charge-ordered states, DFT+DMFT correctly captures the system's phase stability and does not exhibit a strong charge-ordering tendency. Most importantly, the error within DFT+$\textit{U}$ varies strongly as the composition changes, challenging the common practice of artificially tuning $\textit{U}$ within DFT+$\textit{U}$ to compensate the errors of Hartree-Fock. DFT+DMFT predicts the average intercalation voltage decreases relative to DFT, opposite to the result of DFT+$\textit{U}$, which would yield favorable agreement with experiment in conjunction with the overprediction of the voltage by the strongly constrained and appropriately normed DFT functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Charmed and light pseudoscalar meson decay constants from four-flavor lattice QCD with physical light quarks

We compute the leptonic decay constants f D+ , f Ds , and f K+ , and the quark-mass ratios m c =m s and m s =m l in unquenched lattice QCD using the experimentally determined value of f π+ for normalization. We use the MILC Highly Improved Staggered Quark (HISQ) ensembles with four dynamical quark flavors -- up, down, strange, and charm -- and with both physical and unphysical values of the light sea-quark masses. The use of physical pions removes the need for a chiral extrapolation, thereby eliminating a significant source of uncertainty in previous calculations. Four different lattice spacing ranging from a ≈ 0:06 fm to 0:15 fm are included in the analysis to control the extrapolation to the continuum limit. Our primary results are f D+ = 212:6(0:4)$(^{+1.0}_{-1.2})$ MeV, f Ds = 249:0(0:3)$(^{+1.1}_{-1.5})$ MeV, and f Ds /f D+ = 1:1712(10)$(^{+29}_{-32})$, where the errors are statistical and total systematic, respectively. The errors on our results for the charm decay constants and their ratio are approximately two to four times smaller than those of the most precise previous lattice calculations. We also obtain f K+ / f π+ = 1:1956(10)$(^{+26}_{-18})$, updating our previous result, and determine the quark-mass ratios m s /m l = 27:35(5)$(^{+10}_{-7})$ and m c /m s = 11:747(19)$(^{+59}_{-43})$. When combined with experimental measurements of the decay rates, our results lead to precise determinations of the CKM matrix elements !Vus! = 0:22487(51)(29)(20)(5), !Vcd! = 0:217(1)(5)(1) and !Vcs! = 1:010(5)(18)(6), where the errors are from this calculation of the decay constants, the uncertainty in the experimental decay rates, structure-dependent electromagnetic corrections, and, in the case of !Vus!, the uncertainty in |Vud|, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Application of the Model of Spheroidal Scatterers for Determination of Particles Sizes of Aqueous Suspensions by the Laser-Polarimetry and Dynamic-Light-Scattering Methods

Results of measurements of particle sizes of a dispersed medium by the methods of laser polarimetry and dynamic light scattering are presented for water suspensions of ZnO, CuO, TiO{sub 2}, and BaTiO{sub 3} with particles of irregular shape. When using the laser-polarimetry method, the particle-size distributions within the framework of the spheroidal-scatterer model are reconstructed. The same model was used to correct data obtained by the method of dynamic light scattering. The data obtained are compared with results obtained by electron microscopy. It is shown that, at values of the size parameter of 2–5, correction of the results of measurements obtained by the dynamic-light-scattering method makes it possible to reduce the error in determining the average particle size by this method to no more than 11%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Stabilization of the 81-channel coherent beam combination using machine learning

We develop a rapidly converging algorithm for stabilizing a large channel-count diffractive optical coherent beam combination. An 81-beam combiner is controlled by a novel, machine-learning based, iterative method to correct the optical phases, operating on an experimentally calibrated numerical model. A neural-network is trained to detect phase errors based on interference pattern recognition of uncombined beams adjacent to the combined one. Due to the non-uniqueness of solutions in the full space of possible phases, the network is trained within a limited phase perturbation/error range. This also reduces the number of samples needed for training. Simulations have proven that the network can converge in one step for small phase perturbations. When the trained neural-network is applied to a realistic case of 360 degree full range, an iterative scheme exploits random walking at the beginning, with the accuracy of prediction on phase feedback direction, to allow the neural-network to step into the training range for fast convergence. This neural-network-based iterative method of phase detection works tens of times faster than the commonly used stochastic parallel gradient descent approach (SPGD) using a single-detector and random dither when both are tested with random phase perturbations.

Wang, Dan↗
DOE OSTI2021

Characterization and Simulation of Optical Delay System for the Proof-of-Principle Experiment of Optical Stochastic Cooling at IOTA

The Optical Stochastic Cooling (OSC) experiment at Fermilab’s IOTA storage ring uses two undulators to cool the beam over many turns. The radiation emitted by electrons in the first undulator is delayed and imaged in the second undulator where it applies a corrective energy kick on the electrons. Imperfections in the manufacturing of the delay plates can lead to a source of error. This paper presents the experimental characterization of the absolute thickness of these delay plates using an interferometric technique. The measured "thickness maps" are implemented in the Synchrotron Radiation Workshop (SRW) program to assess their impact on the delayed radiation pulse.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Charmed and light pseudoscalar meson decay constants from HISQ simulations

We compute the leptonic decay constants $f_{D^+}$, $f_{D_s}$, and $f_{K^+}$, and the quark-mass ratios $m_c/m_s$ and $m_s/m_l$ in unquenched lattice QCD. We use the MILC highly improved staggered quark (HISQ) ensembles with four dynamical quark flavors. Our primary results are $f_{D^+} = 212.6(0.4)({}^{+1.0}_{-1.2})\ \mathrm{MeV}$, $f_{D_s} = 249.0(0.3)({}^{+1.1}_{-1.5})\ \mathrm{MeV}$, and $f_{D_s}/f_{D^+} = 1.1712(10)({}^{+29}_{-32})$, where the errors are statistical and total systematic, respectively. We also obtain $f_{K^+}/f_{\pi^+} = 1.1956(10)({}^{+26}_{-18})$, updating our previous result, and determine the quark-mass ratios $m_s/m_l = 27.35(5)({}^{+10}_{-7})$ and $m_c/m_s = 11.747(19)({}^{+59}_{-43})$. When combined with experimental measurements of the decay rates, our results lead to precise determinations of the CKM matrix elements $|V_{us}| = 0.22487(51) (29)(20)(5)$, $|V_{cd}|=0.217(1) (5)(1)$ and $|V_{cs}|= 1.010(5)(18)(6)$, where the errors are from this calculation of the decay constants, the uncertainty in the experimental decay rates, structure-dependent electromagnetic corrections, and, in the case of $|V_{us}|$, the uncertainty in $|V_{ud}|$, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Limited-angle effect compensation for respiratory binned cardiac SPECT

Purpose: In cardiac single photon emission computed tomography (SPECT), respiratory-binned study is used to combat the motion blur associated with respiratory motion. However, owing to the variability in respiratory patterns during data acquisition, the acquired data counts can vary significantly both among respiratory bins and among projection angles within individual bins. If not properly accounted for, such variation could lead to artifacts similar to limited-angle effect in image reconstruction. In this work, the authors aim to investigate several reconstruction strategies for compensating the limited-angle effect in respiratory binned data for the purpose of reducing the image artifacts. Methods: The authors first consider a model based correction approach, in which the variation in acquisition time is directly incorporated into the imaging model, such that the data statistics are accurately described among both the projection angles and respiratory bins. Afterward, the authors consider an approximation approach, in which the acquired data are rescaled to accommodate the variation in acquisition time among different projection angles while the imaging model is kept unchanged. In addition, the authors also consider the use of a smoothing prior in reconstruction for suppressing the artifacts associated with limited-angle effect. In our evaluation study, the authors first used Monte Carlo simulated imaging with 4D NCAT phantom wherein the ground truth is known for quantitative comparison. The authors evaluated the accuracy of the reconstructed myocardium using a number of metrics, including regional and overall accuracy of the myocardium, uniformity and spatial resolution of the left ventricle (LV) wall, and detectability of perfusion defect using a channelized Hotelling observer. As a preliminary demonstration, the authors also tested the different approaches on five sets of clinical acquisitions. Results: The quantitative evaluation results show that the three compensation methods could all, but to different extents, reduce the reconstruction artifacts over no compensation. In particular, the model based approach reduced the mean-squared-error of the reconstructed myocardium by as much as 40%. Compared to the approach of data rescaling, the model based approach further improved both the overall and regional accuracy of the myocardium; it also further improved the lesion detectability and the uniformity of the LV wall. When ML reconstruction was used, the model based approach was notably more effective for improving the LV wall; when MAP reconstruction was used, the smoothing prior could reduce the noise level and artifacts with little or no increase in bias, but at the cost of a slight resolution loss of the LV wall. The improvements in image quality by the different compensation methods were also observed in the clinical acquisitions. Conclusions: Compensating for the uneven distribution of acquisition time among both projection angles and respiratory bins can effectively reduce the limited-angle artifacts in respiratory-binned cardiac SPECT reconstruction. Direct incorporation of the time variation into the imaging model together with a smoothing prior in reconstruction can lead to the most improvement in the accuracy of the reconstructed myocardium.

60 APPLIED LIFE SCIENCES↗