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Dosimetric Characteristics of Wedged Fields

The beam characteristics of the wedged fields in the nonwedged planes (planes normal to the wedged planes) were studied for 6 MV and 15 MV x-ray beams. A method was proposed for determining the maximum field length of a wedged field that can be used in the nonwedged plane without introducing undesirable alterations in the dose distributions of these fields. The method requires very few measurements. The relative wedge factors of 6 MV and 15 MV X-rays were determined for wedge filters of nominal wedge angles of 15°, 30°, 45°, and 60° as a function of depth and field size. For a 6 MV beam the relative wedge factors determined for a field size of 10 × 10 cm{sup 2} for 30°, 45°, and 60° wedge filters can be used for various field sizes ranging from 4 cm{sup 2} to 20 cm{sup 2} (except for the 60° wedge for which the maximum field size that can be used is 15 × 20 cm{sup 2}) without introducing errors in the dosimetric calculations of more than 0.5% for depths up to 20 cm and 1% for depths up to 30 cm. For the 15° wedge filter the relative wedge factor for a field size of 10 × 10 cm{sup 2} can be used over the same range of field sizes by introducing slightly higher error, 0.5% for depths up to 10 cm and 1% for depths up to 30 cm. For a 15 MV beam the maximum magnitude of the relative wedge factors for 45° and 60° lead wedges is of the order of 1%, and it is not important clinically to apply a correction of that magnitude. For a 15 MV beam the relative wedge factors determined for a field size of 6 × 6 cm{sup 2} for the 15° and 30° steel wedges can be used over a range of field sizes from 4 cm{sup 2} to 20 cm{sup 2} without causing dosimetric errors greater than 0.5% for depths up to 10 cm.

61 RADIATION PROTECTION AND DOSIMETRY↗

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An algorithm to estimate the object support in truncated images

Purpose: Truncation artifacts in CT occur if the object to be imaged extends past the scanner field of view (SFOV). These artifacts impede diagnosis and could possibly introduce errors in dose plans for radiation therapy. Several approaches exist for correcting truncation artifacts, but existing correction algorithms do not accurately recover the skin line (or support) of the patient, which is important in some dose planning methods. The purpose of this paper was to develop an iterative algorithm that recovers the support of the object. Methods: The authors assume that the truncated portion of the image is made up of soft tissue of uniform CT number and attempt to find a shape consistent with the measured data. Each known measurement in the sinogram is interpreted as an estimate of missing mass along a line. An initial estimate of the object support is generated by thresholding a reconstruction made using a previous truncation artifact correction algorithm (e.g., water cylinder extrapolation). This object support is iteratively deformed to reduce the inconsistency with the measured data. The missing data are estimated using this object support to complete the dataset. The method was tested on simulated and experimentally truncated CT data. Results: The proposed algorithm produces a better defined skin line than water cylinder extrapolation. On the experimental data, the RMS error of the skin line is reduced by about 60%. For moderately truncated images, some soft tissue contrast is retained near the SFOV. As the extent of truncation increases, the soft tissue contrast outside the SFOV becomes unusable although the skin line remains clearly defined, and in reformatted images it varies smoothly from slice to slice as expected. Conclusions: The support recovery algorithm provides a more accurate estimate of the patient outline than thresholded, basic water cylinder extrapolation, and may be preferred in some radiation therapy applications.

60 APPLIED LIFE SCIENCES↗

Long Range Debye-Hückel Correction for Computation of Grid-based Electrostatic Forces Between Biomacromolecules

Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme.

Environmental Molecular Sciences Laboratory↗

Simple, Fast and Effective Correction for Irradiance Spatial Nonuniformity in Measurement of IVs of Large Area Cells at NREL

The NREL cell measurement lab measures the IV parameters of cells of multiple sizes and configurations. A large contributing factor to errors and uncertainty in Jsc, Imax, Pmax and efficiency can be the irradiance spatial nonuniformity. Correcting for this nonuniformity through its precise and frequent measurement can be very time consuming. This paper explains a simple, fast and effective method based on bicubic interpolation for determining and correcting for spatial nonuniformity and verification of the method's efficacy.

14 SOLAR ENERGY↗

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra electron is weakly bound. We applied two self-interaction correction (SIC) schemes, viz., the well-known Perdew–Zunger and the recently developed locally scaled SIC (LSIC) with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and the SCAN meta-GGA functionals to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions (NH3)n–. Our results show that the LSIC significantly reduces the errors in calculations of VDE with LSDA and PBE-GGA functionals leading to better agreement with the reference values calculated with coupled cluster singles and doubles with perturbative triples [CCSD(T)]. Accurate prediction of VDE as an absolute of the highest occupied molecular orbital (HOMO) is challenging for DFAs. Our results show that VDEs estimated from the negative of HOMO eigenvalues with the LSIC-LSDA and Perdew–Zunger SIC-PBE are within 11 meV of the reference CCSD(T) results. Here, the LSIC method performs consistently well for the VDE estimates, from both the total energy differences and the absolute HOMO eigenvalues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Detector-Response Correction of Two-Dimensional γ -Ray Spectra from Neutron Capture

The neutron-capture reaction produces a large variety of γ-ray cascades with different γ-ray multiplicities. A measured spectral distribution of these cascades for each γ-ray multiplicity is of importance to applications and studies of γ-ray statistical properties. The DANCE array, a 4π ball of 160 BaF2 detectors, is an ideal tool for measurement of neutron-capture γ-rays. The high granularity of DANCE enables measurements of high-multiplicity γ-ray cascades. The measured two-dimensional spectra (γ-ray energy, γ-ray multiplicity) have to be corrected for the DANCE detector response in order to compare them with predictions of the statistical model or use them in applications. The detector-response correction problem becomes more difficult for a 4π detection system than for a single detector. A trial and error approach and an iterative decomposition of γ-ray multiplets, have been successfully applied to the detector-response correction. Applications of the decomposition methods are discussed for two-dimensional γ-ray spectra measured at DANCE from γ-ray sources and from the 10B(n, γ) and 113Cd(n, γ) reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Kinetic corrections from analytic non-Maxwellian distribution functions in magnetized plasmas

In magnetized plasma physics, almost all developed analytic theories assume a Maxwellian distribution function (MDF) and in some cases small deviations are described using the perturbation theory. The deviations with respect to the Maxwellian equilibrium, called kinetic effects, are required to be taken into account especially for fusion reactor plasmas. Generally, because the perturbation theory is not consistent with observed steady-state non-Maxwellians, these kinetic effects are numerically evaluated by very central processing unit (CPU)-expensive codes, avoiding the analytic complexity of velocity phase space integrals. We develop here a new method based on analytic non-Maxwellian distribution functions constructed from non-orthogonal basis sets in order to (i) use as few parameters as possible, (ii) increase the efficiency to model numerical and experimental non-Maxwellians, (iii) help to understand unsolved problems such as diagnostics discrepancies from the physical interpretation of the parameters, and (iv) obtain analytic corrections due to kinetic effects given by a small number of terms and removing the numerical error of the evaluation of velocity phase space integrals. This work does not attempt to derive new physical effects even if it could be possible to discover one from the better understandings of some unsolved problems, but here we focus on the analytic prediction of kinetic corrections from analytic non-Maxwellians. As applications, examples of analytic kinetic corrections are shown for the secondary electron emission, the Langmuir probe characteristic curve, and the entropy. This is done by using three analytic representations of the distribution function: the Kappa distribution function, the bi-modal or a new interpreted non-Maxwellian distribution function (INMDF). The existence of INMDFs is proved by new understandings of the experimental discrepancy of the measured electron temperature between two diagnostics in JET. As main results, it is shown that (i) the empirical formula for the secondary electron emission is not consistent with a MDF due to the presence of super-thermal particles, (ii) the super-thermal particles can replace a diffusion parameter in the Langmuir probe current formula, and (iii) the entropy can explicitly decrease in presence of sources only for the introduced INMDF without violating the second law of thermodynamics. Moreover, the first order entropy of an infinite number of super-thermal tails stays the same as the entropy of a MDF. The latter demystifies the Maxwell's demon by statistically describing non-isolated systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

MO-FG-CAMPUS-JeP1-05: Water Equivalent Path Length Calculations Using Scatter-Corrected Head and Neck CBCT Images to Evaluate Patients for Adaptive Proton Therapy

Purpose: To establish a method to evaluate the dosimetric impact of anatomic changes in head and neck patients during proton therapy by using scatter-corrected cone-beam CT (CBCT) images. Methods: The water equivalent path length (WEPL) was calculated to the distal edge of PTV contours by using tomographic images available for six head and neck patients received photon therapy. The proton range variation was measured by calculating the difference between the distal WEPLs calculated with the planning CT and weekly treatment CBCT images. By performing an automatic rigid registration, six degrees-of-freedom (DOF) correction was made to the CBCT images to account for the patient setup uncertainty. For accurate WEPL calculations, an existing CBCT scatter correction algorithm, whose performance was already proven for phantom images, was calibrated for head and neck patient images. Specifically, two different image similarity measures, mutual information (MI) and mean square error (MSE), were tested for the deformable image registration (DIR) in the CBCT scatter correction algorithm. Results: The impact of weight loss was reflected in the distal WEPL differences with the aid of the automatic rigid registration reducing the influence of patient setup uncertainty on the WEPL calculation results. The WEPL difference averaged over distal area was 2.9 ± 2.9 (mm) across all fractions of six patients and its maximum, mostly found at the last available fraction, was 6.2 ± 3.4 (mm). The MSE-based DIR successfully registered each treatment CBCT image to the planning CT image. On the other hand, the MI-based DIR deformed the skin voxels in the planning CT image to the immobilization mask in the treatment CBCT image, most of which was cropped out of the planning CT image. Conclusion: The dosimetric impact of anatomic changes was evaluated by calculating the distal WEPL difference with the existing scatter-correction algorithm appropriately calibrated. Jihun Kim, Yang-Kyun Park, Gregory Sharp, and Brian Winey have received grant support from the NCI Federal Share of program income earned by Massachusetts General Hospital on C06 CA059267, Proton Therapy Research and Treatment Center.

60 APPLIED LIFE SCIENCES↗

Simultaneous iterative learning control of mode entrainment and error field

Here, it is shown that static error fields (EFs) can severely limit the maximum rotation frequency achievable in mode entrainment by applied rotating fields. It is also shown that the rotation non-uniformities caused by an EF can be used to diagnose and correct said EF in real time. Simulations using typical DIII-D data show that this can be achieved within a small number of mode rotation periods by an iterative learning control algorithm. Further to rapidly correcting the EF, this gives access to high entrainment frequencies that would not be accessible otherwise, and paves the way to rotational stabilization and improved mode control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Photoelectron spectra of early 3 d -transition metal dioxide molecular anions from GW calculations

Photoelectron spectra of early 3 d -transition metal dioxide anions, Sc O 2 - , Ti O 2 - , V O 2 - , Cr O 2 - , and Mn O 2 - , are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory within the GW approximation using one-shot perturbative and eigenvalue self-consistent formalisms. Different levels of theory are compared with each other and with available photoelectron spectra. We show that one-shot GW with a PBE0 starting point ( G 0 W 0 @PBE0) consistently provides very good agreement for all experimentally measured binding energies (within 0.1 eV–0.2 eV or less). We attribute this to the success of PBE0 in mitigating self-interaction error and providing good quasiparticle wave functions, which renders a first-order perturbative GW correction effective. One-shot GW calculations with a Perdew–Burke–Ernzerhof (PBE) starting point do poorly in predicting electron removal energies by underbinding orbitals with typical errors near 1.5 eV. A higher exact exchange amount of 50% in the DFT starting point of one-shot GW does not provide very good agreement with experiment by overbinding orbitals with typical errors near 0.5 eV. While not as accurate as G 0 W 0 @PBE0, the G -only eigenvalue self-consistent GW scheme with W fixed to the PBE level provides a reasonably predictive level of theory (typical errors near 0.3 eV) to describe photoelectron spectra of these 3 d -transition metal dioxide anions. Adding eigenvalue self-consistency also in W , on the other hand, worsens the agreement with experiment overall. Overall, our findings on the performance of various GW methods are discussed in the context of our previous studies on other transition metal oxide molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nano-metrology: The art of measuring X-ray mirrors with slope errors <100 nrad

We present a comprehensive investigation of the systematic and random errors of the nano-metrology instruments used to characterize synchrotron X-ray optics at Diamond Light Source. With experimental skill and careful analysis, we show that these instruments used in combination are capable of measuring state-of-the-art X-ray mirrors. Examples are provided of how Diamond metrology data have helped to achieve slope errors of <100 nrad for optical systems installed on synchrotron beamlines, including: iterative correction of substrates using ion beam figuring and optimal clamping of monochromator grating blanks in their holders. Simulations demonstrate how random noise from the Diamond-NOM’s autocollimator adds into the overall measured value of the mirror’s slope error, and thus predict how many averaged scans are required to accurately characterize different grades of mirror.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Measuring the efficiency of control rods in the RBMK critical assembly using a model of RKI-1 reactimeter

The efficiency of control rods of the RBMK critical assembly is measured in a series of experiments. The aim of measurements is to determine the characteristics of the model of an RKI-1 reactimeter. The RKI-1 reactimeter is intended for measuring the efficiency of control rods when, according to conditions of operation, the metrological certification of results of an experiment is required. Complications with the metrological certification of reactimeters arise owing to the fact that usually calculated corrections to the results of measurements are required. When the RKI-1 reactimeter is used, there is no need to introduce calculated corrections; the result of measurements is given with the indication of substantiated errors. In connection with this, the metrological certification of the results of measurements using the RKI-1 reactimeter is simplified.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

MAPPING THE GAS TURBULENCE IN THE COMA CLUSTER: PREDICTIONS FOR ASTRO-H

Astro-H will be able for the first time to map gas velocities and detect turbulence in galaxy clusters. One of the best targets for turbulence studies is the Coma cluster, due to its proximity, absence of a cool core, and lack of a central active galactic nucleus. To determine what constraints Astro-H will be able to place on the Coma velocity field, we construct simulated maps of the projected gas velocity and compute the second-order structure function, an analog of the velocity power spectrum. We vary the injection scale, dissipation scale, slope, and normalization of the turbulent power spectrum, and apply measurement errors and finite sampling to the velocity field. We find that even with sparse coverage of the cluster, Astro-H will be able to measure the Mach number and the injection scale of the turbulent power spectrum—the quantities determining the energy flux down the turbulent cascade and the diffusion rate for everything that is advected by the gas (metals, cosmic rays, etc.). Astro-H will not be sensitive to the dissipation scale or the slope of the power spectrum in its inertial range, unless they are outside physically motivated intervals. We give the expected confidence intervals for the injection scale and the normalization of the power spectrum for a number of possible pointing configurations, combining the structure function and velocity dispersion data. Importantly, we also determine that measurement errors on the line shift will bias the velocity structure function upward, and show how to correct this bias.

79 ASTRONOMY AND ASTROPHYSICS↗

Flavor-dependent radiative corrections in coherent elastic neutrino-nucleus scattering

We calculate coherent elastic neutrino-nucleus scattering cross sections on spin-0 nuclei (e.g. 40 Ar and 28 Si) at energies below 100 MeV within the Standard Model and account for all effects of permille size. We provide a complete error budget including uncertainties at nuclear, nucleon, hadronic, and quark levels separately as well as perturbative error. Our calculation starts from the four-fermion effective field theory to explicitly separate heavy-particle mediated corrections (which are absorbed by Wilson coefficients) from light-particle contributions. Electrons and muons running in loops introduce a non- trivial dependence on the momentum transfer due to their relatively light masses. These same loops, and those mediated by tau leptons, break the flavor universality because of mass-dependent electromagnetic radiative corrections. Nuclear physics uncertainties significantly cancel in flavor asymmetries resulting in subpercent relative errors. We find that for low neutrino energies, the cross section can be predicted with a relative precision that is competitive with neutrino-electron scattering. We highlight potentially useful applications of such a precise cross section prediction ranging from precision tests of the Standard Model, to searches for new physics and to the monitoring of nuclear reactors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-E-I-07: An Improved Technique for Scatter Correction in PET

Purpose: In positron emission tomography (PET), the single scatter simulation (SSS) algorithm is widely used for scatter estimation in clinical scans. However, bias usually occurs at the essential steps of scaling the computed SSS distribution to real scatter amounts by employing the scatter-only projection tail. The bias can be amplified when the scatter-only projection tail is too small, resulting in incorrect scatter correction. To this end, we propose a novel scatter calibration technique to accurately estimate the amount of scatter using pre-determined scatter fraction (SF) function instead of the employment of scatter-only tail information. Methods: As the SF depends on the radioactivity distribution and the attenuating material of the patient, an accurate theoretical relation cannot be devised. Instead, we constructed an empirical transformation function between SFs and average attenuation coefficients based on a serious of phantom studies with different sizes and materials. From the average attenuation coefficient, the predicted SFs were calculated using empirical transformation function. Hence, real scatter amount can be obtained by scaling the SSS distribution with the predicted SFs. The simulation was conducted using the SimSET. The Siemens Biograph™ 6 PET scanner was modeled in this study. The Software for Tomographic Image Reconstruction (STIR) was employed to estimate the scatter and reconstruct images. The EEC phantom was adopted to evaluate the performance of our proposed technique. Results: The scatter-corrected image of our method demonstrated improved image contrast over that of SSS. For our technique and SSS of the reconstructed images, the normalized standard deviation were 0.053 and 0.182, respectively; the root mean squared errors were 11.852 and 13.767, respectively. Conclusion: We have proposed an alternative method to calibrate SSS (C-SSS) to the absolute scatter amounts using SF. This method can avoid the bias caused by the insufficient tail information and therefore improve the accuracy of scatter estimation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Author Correction: High-fidelity qutrit entangling gates for superconducting circuits

The original version of this Article contained an error in the second sentence of the Acknowledgements, which incorrectly read: ‘This work was supported by the Quantum Testbed Program of the Advanced Scientific Computing Research for Basic Energy Sciences program, Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231’. The correct version states ‘the Quantum Testbed Program of the Advanced Scientific Computing Research Division’ in place of ‘the Quantum Testbed Program of the Advanced Scientific Computing Research for Basic Energy Sciences program’. This has been corrected in both the PDF and HTML versions of the Article.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗