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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Density functional theory and chromium: Insights from the dimers

The binding in small Cr clusters is re-investigated, where the correct description of the dimer in three charge states is used as criterion to assign the most suitable density functional theory approximation. The difficulty in chromium arises from the subtle interplay between energy gain from hybridization and energetic cost due to exchange between s and d based molecular orbitals. Variations in published bond lengths and binding energies are shown to arise from insufficient numerical representation of electron density and Kohn-Sham wave-functions. The best functional performance is found for gradient corrected (GGA) functionals and meta-GGAs, where we find severe differences between functionals from the same family due to the importance of exchange. Only the “best fit” from Bayesian error estimation is able to predict the correct energetics for all three charge states unambiguously. With this knowledge, we predict small bond-lengths to be exclusively present in Cr{sub 2} and Cr{sub 2}{sup −}. Already for the dimer cation, solely long bond-lengths appear, similar to what is found in the trimer and in chromium bulk.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Development of ion beam figuring system with electrostatic deflection for ultraprecise X-ray reflective optics

We developed an ion beam figuring system that utilizes electrostatic deflection. The system can produce an arbitrary shape by deterministically scanning the ion beam. The scan of the ion beam, which can be precisely controlled using only an electrical signal, enables us to avoid degradation of the mirror shape caused by imperfect acceleration or deceleration of a mechanically scanning stage. Additionally, this surface figuring method can easily be combined with X-ray metrology because the workpiece remains fixed during the figuring. We evaluated the figuring accuracy of the system by fabricating a plano-elliptical mirror for X-ray focusing. A mirror with a shape error of 1.4 nm root mean square (RMS) with a maximum removal depth of 992 nm, which corresponds to figuring accuracy of 0.14% RMS, was achieved. After the second shape corrections, an elliptical shape with a shape error of approximately 1 nm peak-to-valley, 0.48 nm RMS could be fabricated. Then, the mirror surface was smoothed by a low-energy ion beam. Consequently, a micro-roughness of 0.117 nm RMS, measured by atomic force microscopy, was achieved over an area of 1 × 1 μm{sup 2}.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

The RCT 1.3 m robotic telescope: broadband color transformation and extinction calibration

The Robotically Controlled Telescope (RCT) 1.3 m telescope, formerly known as the Kitt Peak National Observatory (KPNO) 50 inch telescope, has been refurbished as a fully robotic telescope, with an autonomous scheduler to take full advantage of the observing site without the requirement of a human presence. Here we detail the current configuration of the RCT and present, as a demonstration of its high-priority science goals, the broadband UBVRI photometric calibration of the optical facility. In summary, we find the linear color transformation and extinction corrections to be consistent with similar optical KPNO facilities, to within a photometric precision of 10% (at 1σ). While there were identified instrumental errors that likely added to the overall uncertainty, associated with since-resolved issues in engineering and maintenance of the robotic facility, a preliminary verification of this calibration gave a good indication that the solution is robust, perhaps to a higher precision than this initial calibration implies. The RCT has been executing regular science operations since 2009 and is largely meeting the science requirements set during its acquisition and redesign.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Theory of Lamb Shift in Muonic Hydrogen

There has been for a while a large discrepancy between the values of the proton charge radius measured by the Lamb shift in muonic hydrogen and by other methods. It has already been clear that theory of muonic hydrogen is reliable at the level of this discrepancy and an error there cannot be a reason for the contradiction. Still the status of theory at the level of the uncertainty of the muonic-hydrogen experiment (which is two orders of magnitude below the discrepancy level) requires an additional clarification. Here, we revisit theory of the 2p − 2s Lamb shift in muonic hydrogen. We summarize all the theoretical contributions in order α{sup 5}m, including pure quantum electrodynamics (QED) ones as well as those which involve the proton-structure effects. Certain enhanced higher-order effects are also discussed. We basically confirm former QED calculations of other authors, present a review of recent calculations of the proton-structure effects, and treat self-consistently higher-order proton-finite-size corrections. We also overview theory of the 2p states. Eventually, we derive a value of the root-mean-square proton charge radius. It is found to be 0.840 29(55) fm, which is slightly different from that previously published in the literature (0.840 87(39) fm [Antognini et al., Science 339, 417 (2013)])

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Improving Solution Accuracy and Convergence for Stochastic Physics Parameterizations with Colored Noise

Stochastic parameterizations are used in numerical weather prediction and climate modeling to help capture the uncertainty in the simulations and improve their statistical properties. Convergence issues can arise when time integration methods originally developed for deterministic differential equations are applied naively to stochastic problems. In previous studies, it has been demonstrated that a correction term, known in stochastic analysis as the Itô correction, can help improve solution accuracy for various deterministic numerical schemes and ensure convergence to the physically relevant solution without substantial computational overhead. The usual formulation of the Itô correction is valid only when the stochasticity is represented by white noise. In this study, a generalized formulation of the Itô correction is derived for noises of any color. The formulation is applied to a test problem described by an advection–diffusion equation forced with a spectrum of fast processes. We present numerical results for cases with both constant and spatially varying advection velocities to show that, for the same time step sizes, the introduction of the generalized Itô correction helps to substantially reduce time integration error and significantly improve the convergence rate of the numerical solutions when the forcing term in the governing equation is rough (fast varying); alternatively, for the same target accuracy, the generalized Itô correction allows for the use of significantly longer time steps and, hence, helps to reduce the computational cost of the numerical simulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

LBNL 2011 Inter-Laboratory Comparison for Laboratories Submitting Specular Data to the International Glazings Database (IGDB)

Laboratories that submit data to the International Glazings Database (IGDB) have to participate in an inter-laboratory comparison (ILC) every four years. This is a procedure that allow both contributors and database maintainers to confirm that the measurement capabilities of the laboratories are of high quality. All laminate and applied film samples are manufactured using the same batch of clear glass to allow for an investigation of the accuracy in the Optics 5 laminate deconstruction process. The IGDB contains optical information in the wavelength region between 300-2500 nm where transmittance as well as reflectance for both the front and the back surface is recorded. In addition to that emissivity, obtained through measurement of reflectance between 5 and 25 m, is recorded for both the front and back surface. The goal for submitters is to pass within the tolerances dictated by NFRC document 302 which states that transmittances should be within 1% and reflectance/emissivity withing 2%. As an organizing entity LBNL aims to educate and help submitters troubleshoot any issues that give rise to systematic errors. The ILC is a living ILC and does not necessarily contain the first result submitted by a lab. As errors are found submitters are encouraged to correct procedures or update equipment so that they are allowed to submit data to the IGDB. The risk of this practice is that if any of the recommended solutions introduces new systematic errors this will start to influence the average. Therefore this report tries to highlight the recommendations made so that they can be challenged.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

A Predictor-Corrector Strategy for Adaptivity in Dynamical Low-Rank Approximations

Here, in this paper, we present a predictor-corrector strategy for constructing rank-adaptive, dynamical low-rank approximations (DLRAs) of matrix-valued ODE systems. The strategy is a compromise between (i) low-rank step-truncation approaches that alternately evolve and compress solutions and (ii) strict DLRA approaches that augment the low-rank manifold using subspaces generated locally in time by the DLRA integrator. The strategy is based on an analysis of the error between a forward temporal update into the ambient full-rank space, which is typically computed in a step-truncation approach before recompressing, and the standard DLRA update, which is forced to live in a low-rank manifold. We use this error, without requiring its full-rank representation, to correct the DLRA solution. A key ingredient for maintaining a low-rank representation of the error is a randomized SVD, which introduces some degree of stochastic variability into the implementation. The strategy is formulated and implemented in the context of discontinuous Galerkin spatial discretizations of PDEs and applied to several versions of DLRA methods found in the literature as well as a new variant. Numerical experiments comparing the predictor-corrector strategy to other methods demonstrate robustness to overcome shortcomings of step truncation or strict DLRA approaches: The former may require more memory than is strictly needed, while the latter may miss transients solution features that cannot be recovered. The effect of randomization, tolerances, and other implementation parameters is also explored.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

We analyze the effect of removing self-interaction error on magnetic exchange couplings using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework of density functional theory (DFT). We compare magnetic exchange couplings obtained from self-interaction-free FLOSIC calculations with the local spin density approximation (LSDA) with several widely used DFT realizations and wave function based methods. To this end, we employ the linear H–He–H model system, six organic radical molecules, and [Cu 2 Cl 6 ] 2- as representatives of different types of magnetic interactions. Finally, we show that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Ions in solution: Density corrected density functional theory (DC-DFT)

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl{sup −} and HO·H{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

The Suppression of Energy Discretization Errors in Multigroup Transport Calculations

The Objective of this project is to develop, implement, and test new deterministric methods to solve, as efficiently as possible, multigroup neutron transport problems having an extremely large number of groups. Our approach was to (i) use the standard CMFD method to "coarsen" the space-angle grid, yielding a multigroup diffusion equation, and (ii) use a new multigrid-in-space-and-energy technique to efficiently solve the multigroup diffusion problem. The overall strategy of (i) how to coarsen the spatial an energy grids, and (ii) how to navigate through the various grids, has the goal of minimizing the overall computational effort. This approach yields not only the fine-grid solution, but also coarse-group flux-weighted cross sections that can be used for other related problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

High-throughput determination of Hubbard $U$ and Hund $J$ values for transition metal oxides via the linear response formalism

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the U and J values for transition metal d-electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high-throughput study, an ATOMATE workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. Here, to demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O-p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-pU value results in a significantly improved agreement between the computed lattice parameters and experiment

36 MATERIALS SCIENCE↗
DOE OSTI2012

Hybrid sensor for metal grade measurement of a falling stream of solid waste particles

Highlights: Black-Right-Pointing-Pointer A new sensor system is developed for metal grade measurement of falling bottom ash particles. Black-Right-Pointing-Pointer The system is hybrid, consisting of an optical and an electromagnetic sensor. Black-Right-Pointing-Pointer Grade of ECS concentrated bottom ash in 1-6 mm sieve size accurately measured up to 143 p/s feed rate. Black-Right-Pointing-Pointer Accuracy reached was 2.4% with respect to manual analysis. Black-Right-Pointing-Pointer Measures for elimination of both stationary and stochastic errors are discussed. - Abstract: A hybrid sensor system for accurate detection of the metal grade of a stream of falling solid waste particles is investigated and experimentally verified. The system holds an infrared and an electromagnetic unit around a central tube and counts all the particles and only the metal particles, respectively. The count ratio together with the measured average particle mass ratio (k) of non-metal and metal particles is sufficient for calculation of grade. The performance of the system is accurately verified using synthetic mixtures of sand and metal particles. Towards an application a case study is performed using municipal solid waste incineration bottom ash in size fractions 1-6 mm, which presents a major challenge for nonferrous metal recovery. The particle count ratio was inherently accurate for particle feed rates up to 13 per second. The average value and spread of k for bottom ash was determined as 0.49 {+-} 0.07 and used to calculate grade within 2.4% from the manually analysed grade. At higher feed rates the sensors start missing particles which fall simultaneously through the central tube, but the hybrid system still counted highly repeatable. This allowed for implementation of a count correction ratio to eliminate the stationary error. In combination with averaging in measurement intervals for suppression of stochastic variations the hybrid system regained its accuracy for particle feed rates up to 143 per second. This performance and its special design, intended to render it insensitive to external interference and noise when applied in an eddy current separator, make the hybrid sensor suitable for applications such as quality control and sensor controlled separation.

42 ENGINEERING↗
DOE OSTI2016

Comment on “Breakdown of the expansion of finite-size corrections to the hydrogen Lamb shift in moments of charge distribution”

In a recent study, Hagelstein and Pascalutsa [F. Hagelstein and V. Pascalutsa, Phys. Rev. A 91, 040502 (2015)] examine the error associated with an expansion of proton structure corrections to the Lamb shift in terms of moments of the charge distribution. They propose a small modification to a conventional parametrization of the proton's charge form factor and show that this can resolve the proton radius puzzle. However, while the size of the bump they add to the form factor is small, it is large compared to the total proton structure effects in the initial parametrization, yielding a final form factor that is unphysical. Reducing their modification to the point where the resulting form factor is physical does not allow for a resolution of the radius puzzle.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

SU-C-207A-06: On-Line Beam Range Verification with Multiple Scanning Particle Beams: Initial Feasibility Study with Simulations

Purpose: To investigate the feasibility and requirement for intra-fraction on-line multiple scanning particle beam range verifications (BRVs) with in-situ PET imaging, which is beyond the current single-beam BRV with extra factors that will affect the BR measurement accuracy, such as beam diameter, separation between beams, and different image counts at different BRV positions. Methods: We simulated a 110-MeV proton beam with 5-mm diameter irradiating a uniform PMMA phantom by GATE simulation, which generated nuclear interaction-induced positrons. In this preliminary study, we simply duplicated these positrons and placed them next to the initial protons to approximately mimic the two spatially separated positron distributions produced by two beams parallel to each other but with different beam ranges. These positrons were then imaged by a PET (∼2-mm resolution, 10% sensitivity, 320×320×128 mm^3 FOV) with different acquisition times. We calculated the positron activity ranges (ARs) from reconstructed PET images and compared them with the corresponding ARs of original positron distributions. Results: Without further image data processing and correction, the preliminary study show the errors between the measured and original ARs varied from 0.2 mm to 2.3 mm as center-to-center separations and range differences were in the range of 8–12 mm and 2–8 mm respectively, indicating the accuracy of AR measurement strongly depends on the beam separations and range differences. In addition, it is feasible to achieve ≤ 1.0-mm accuracy for both beams with 1-min PET acquisition and 12 mm beam separation. Conclusion: This study shows that the overlap between the positron distributions from multiple scanning beams can significantly impact the accuracy of BRVs of distributed particle beams and need to be further addressed beyond the established method of single-beam BRV, but it also indicates the feasibility to achieve accurate on-line multi-beam BRV with further improved method.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Impact of CT attenuation correction method on quantitative respiratory-correlated (4D) PET/CT imaging

Purpose: Respiratory-correlated positron emission tomography (PET/CT) 4D PET/CT is used to mitigate errors from respiratory motion; however, the optimal CT attenuation correction (CTAC) method for 4D PET/CT is unknown. The authors performed a phantom study to evaluate the quantitative performance of CTAC methods for 4D PET/CT in the ground truth setting. Methods: A programmable respiratory motion phantom with a custom movable insert designed to emulate a lung lesion and lung tissue was used for this study. The insert was driven by one of five waveforms: two sinusoidal waveforms or three patient-specific respiratory waveforms. 3DPET and 4DPET images of the phantom under motion were acquired and reconstructed with six CTAC methods: helical breath-hold (3DHEL), helical free-breathing (3DMOT), 4D phase-averaged (4DAVG), 4D maximum intensity projection (4DMIP), 4D phase-matched (4DMATCH), and 4D end-exhale (4DEXH) CTAC. Recovery of SUV{sub max}, SUV{sub mean}, SUV{sub peak}, and segmented tumor volume was evaluated as RC{sub max}, RC{sub mean}, RC{sub peak}, and RC{sub vol}, representing percent difference relative to the static ground truth case. Paired Wilcoxon tests and Kruskal–Wallis ANOVA were used to test for significant differences. Results: For 4DPET imaging, the maximum intensity projection CTAC produced significantly more accurate recovery coefficients than all other CTAC methods (p < 0.0001 over all metrics). Over all motion waveforms, ratios of 4DMIP CTAC recovery were 0.2 ± 5.4, −1.8 ± 6.5, −3.2 ± 5.0, and 3.0 ± 5.9 for RC{sub max}, RC{sub peak}, RC{sub mean}, and RC{sub vol}. In comparison, recovery coefficients for phase-matched CTAC were −8.4 ± 5.3, −10.5 ± 6.2, −7.6 ± 5.0, and −13.0 ± 7.7 for RC{sub max}, RC{sub peak}, RC{sub mean}, and RC{sub vol}. When testing differences between phases over all CTAC methods and waveforms, end-exhale phases were significantly more accurate (p = 0.005). However, these differences were driven by the patient-specific respiratory waveforms; when testing patient and sinusoidal waveforms separately, patient waveforms were significantly different between phases (p < 0.0001) while the sinusoidal waveforms were not significantly different (p = 0.98). When considering only the subset of 4DMATCH images that corresponded to the end-exhale image phase, 4DEXH, mean and interquartile range were similar to 4DMATCH but variability was considerably reduced. Conclusions: Comparative advantages in accuracy and precision of SUV metrics and segmented volumes were demonstrated with the use of the maximum intensity projection and end-exhale CT attenuation correction. While respiratory phase-matched CTAC should in theory provide optimal corrections, image artifacts and differences in implementation of 4DCT and 4DPET sorting can degrade the benefit of this approach. These results may be useful to guide the implementation, analysis, and development of respiratory-correlated thoracic PET/CT in the radiation oncology and diagnostic settings.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Erratum: “A high precision gas flow cell for performing in situ neutron studies of local atomic structure in catalytic materials” [Rev. Sci. Instrum. 88, 034101 (2017)]

We report that in the original paper,1 the following chemical formula was reported erroneously: Na 78-2x Ca x Al 78 Si 144 O 384 , x ≈ 38. The correct formula for the material studied is Na 86-2x Ca x Al 86 Si 106 O 384 , x ≈ 43. The difference in formula values between this corrected composition and values in Table 1 has no effect on the refinement quality (within the reported error), the subsequent analysis, or overall conclusions of the manuscript. Specifically, the neutron diffraction data and crystallographic refinement are insensitive (within the reported error) to the corresponding change in the Si/Al ratios, and the corrected number of Ca (x ≈ 43) is found to be within the error of the value reported via crystallographic refinement of the Ca occupancy [x = 46(3)].

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-T-132: Dosimetric Impact of Positioning Errors in Hypo-Fractionated Cranial Radiation Therapy Using Frameless Stereotactic BrainLAB System

Purpose: To determine dosimetric impact of positioning errors in the stereotactic hypo-fractionated treatment of intracranial lesions using 3Dtransaltional and 3D-rotational corrections (6D) frameless BrainLAB ExacTrac X-Ray system. Methods: 20 cranial lesions, treated in 3 or 5 fractions, were selected. An infrared (IR) optical positioning system was employed for initial patient setup followed by stereoscopic kV X-ray radiographs for position verification. 6D-translational and rotational shifts were determined to correct patient position. If these shifts were above tolerance (0.7 mm translational and 1° rotational), corrections were applied and another set of X-rays was taken to verify patient position. Dosimetric impact (D95, Dmin, Dmax, and Dmean of planning target volume (PTV) compared to original plans) of positioning errors for initial IR setup (XC: Xray Correction) and post-correction (XV: X-ray Verification) was determined in a treatment planning system using a method proposed by Yue et al. (Med. Phys. 33, 21-31 (2006)) with 3D-translational errors only and 6D-translational and rotational errors. Results: Absolute mean translational errors (±standard deviation) for total 92 fractions (XC/XV) were 0.79±0.88/0.19±0.15 mm (lateral), 1.66±1.71/0.18 ±0.16 mm (longitudinal), 1.95±1.18/0.15±0.14 mm (vertical) and rotational errors were 0.61±0.47/0.17±0.15° (pitch), 0.55±0.49/0.16±0.24° (roll), and 0.68±0.73/0.16±0.15° (yaw). The average changes (loss of coverage) in D95, Dmin, Dmax, and Dmean were 4.5±7.3/0.1±0.2%, 17.8±22.5/1.1±2.5%, 0.4±1.4/0.1±0.3%, and 0.9±1.7/0.0±0.1% using 6Dshifts and 3.1±5.5/0.0±0.1%, 14.2±20.3/0.8±1.7%, 0.0±1.2/0.1±0.3%, and 0.7±1.4/0.0±0.1% using 3D-translational shifts only. The setup corrections (XC-XV) improved the PTV coverage by 4.4±7.3% (D95) and 16.7±23.5% (Dmin) using 6D adjustment. Strong correlations were observed between translation errors and deviations in dose coverage for XC. Conclusion: The initial BrainLAB IR system based on rigidity of the mask-frame setup is not sufficient for accurate stereotactic positioning; however, with X-ray imageguidance sub-millimeter accuracy is achieved with negligible deviations in dose coverage. The angular corrections (mean angle summation=1.84°) are important and cause considerable deviations in dose coverage.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

Compositional depth profiling of TaCN thin films

The composition profiling of thin TaCN films was studied. For the composition profile determination using x-ray photoemission spectrometry (XPS) in combination with Ar sputtering, preferential sputtering effects of N with respect to Ta and C were found to lead to inaccurate elemental concentrations. Sputter yield calculations for the given experimental conditions allowed for the correction of a part of the error, leading to fair accuracy by reference-free measurements. Further improvement of the accuracy was demonstrated by the calibration of the XPS compositions against elastic recoil detection analysis (ERDA) results. For Auger electron spectrometry (AES) in combination with Ar sputtering, accurate results required the calibration against ERDA. Both XPS and AES allowed for a reliable and accurate determination of the compositional profiles of TaCN-based thin films after calibration. Time-of-flight secondary-ion mass spectrometry was also used to assess the composition of the TaCN films. However, the analysis was hampered by large matrix effects due to small unintentional oxygen contents in the films. Energy-dispersive x-ray spectrometry is also discussed, and it is shown that an accurate reference-free measurement of the average film concentration can be achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗