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DOE OSTI2013

Synchrotron Radiation Workshop (SRW)

"Synchrotron Radiation Workshop" (SRW) is a physical optics computer code for calculation of detailed characteristics of Synchrotron Radiation (SR) generated by relativistic electrons in magnetic fields of arbitrary configuration and for simulation of the radiation wavefront propagation through optical systems of beamlines. Frequency-domain near-field methods are used for the SR calculation, and the Fourier-optics based approach is generally used for the wavefront propagation simulation. The code enables both fully- and partially-coherent radiation propagation simulations in steady-state and in frequency-/time-dependent regimes. With these features, the code has already proven its utility for a large number of applications in infrared, UV, soft and hard X-ray spectral range, in such important areas as analysis of spectral performances of new synchrotron radiation sources, optimization of user beamlines, development of new optical elements, source and beamline diagnostics, and even complete simulation of SR based experiments. Besides the SR applications, the code can be efficiently used for various simulations involving conventional lasers and other sources. SRW versions interfaced to Python and to IGOR Pro (WaveMetrics), as well as cross-platform library with C API, are available.

Chubar, O.↗

DOE OSTI2013

Synchrotron Radiation Workshop (SRW)

Chubar, O.↗

DOE OSTI2016

SU-F-P-06: Moving From Computed Radiography to Digital Radiography: A Collaborative Approach to Improve Image Quality

Purpose: To bring together radiologists, technologists, and physicists to utilize post-processing techniques in digital radiography (DR) in order to optimize image acquisition and improve image quality. Methods: Sub-optimal images acquired on a new General Electric (GE) DR system were flagged for follow-up by radiologists and reviewed by technologists and medical physicists. Various exam types from adult musculoskeletal (n=35), adult chest (n=4), and pediatric (n=7) were chosen for review. 673 total images were reviewed. These images were processed using five customized algorithms provided by GE. An image score sheet was created allowing the radiologist to assign a numeric score to each of the processed images, this allowed for objective comparison to the original images. Each image was scored based on seven properties: 1) overall image look, 2) soft tissue contrast, 3) high contrast, 4) latitude, 5) tissue equalization, 6) edge enhancement, 7) visualization of structures. Additional space allowed for additional comments not captured in scoring categories. Radiologists scored the images from 1 – 10 with 1 being non-diagnostic quality and 10 being superior diagnostic quality. Scores for each custom algorithm for each image set were summed. The algorithm with the highest score for each image set was then set as the default processing. Results: Images placed into the PACS “QC folder” for image processing reasons decreased. Feedback from radiologists was, overall, that image quality for these studies had improved. All default processing for these image types was changed to the new algorithm. Conclusion: This work is an example of the collaboration between radiologists, technologists, and physicists at the University of New Mexico to add value to the radiology department. The significant amount of work required to prepare the processing algorithms, reprocessing and scoring of the images was eagerly taken on by all team members in order to produce better quality images and improve patient care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

A subleading operator basis and matching for gg → H

The Soft Collinear Effective Theory (SCET) is a powerful framework for studying factorization of amplitudes and cross sections in QCD. While factorization at leading power has been well studied, much less is known at subleading powers in the λ << 1 expansion. In SCET subleading soft and collinear corrections to a hard scattering process are described by power suppressed operators, which must be fixed case by case, and by well established power suppressed Lagrangians, which correct the leading power dynamics of soft and collinear radiation. Here we present a complete basis of power suppressed operators for gg → H, classifying all operators which contribute to the cross section at O(λ 2 ), and showing how helicity selection rules significantly simplify the construction of the operator basis. We perform matching calculations to determine the tree level Wilson coefficients of our operators. These results are useful for studies of power corrections in both resummed and fixed order perturbation theory, and for understanding the factorization properties of gauge theory amplitudes and cross sections at subleading power. As one example, our basis of operators can be used to analytically compute power corrections for N -jettiness subtractions for gg induced color singlet production at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Dihadron correlations in small- x DIS at NLO: transverse momentum dependent fragmentation

We compute the inclusive dihadron cross-section in Deep Inelastic Scattering at next-to-leading order (NLO) and small x in the Color Glass Condensate. We focus on the kinematic limit where the hadrons are produced at forward rapidities (in the direction of the virtual photon) and back-to-back in the transverse plane. Our calculation demonstrates that the coefficient of the Sudakov double logarithm for this process is –$\frac{αs}{2π}$ [C F + $\frac{Nc}{2}$] instead of –$\frac{αsNc}{4π}$ when back-to-back jets are measured in the final state. To preserve the universality of the Sudakov soft factor associated with the Weizsäcker-Williams transverse momentum dependent (TMD) gluon distribution, we promote the collinear fragmentation functions into TMD fragmentation functions. We then perform the resummation of the Sudakov logarithms through Collins-Soper-Sterman evolution of the TMD fragmentation functions and the Weizsäcker-Williams TMD gluon distribution. Finally, analytic expressions are obtained for the NLO coefficient functions in the $\overline{MS}$-scheme. These results pave the way towards numerically calculating dihadron correlations at small x at the future Electron-Ion Collider with full NLO accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Exact Solution of ZVS Boundaries and AC-Port Currents in Dual Active Bridge Type DC–DC Converters

The paper presents an approach to develop an exact, unified model of zero voltage switching (ZVS) regions and AC current (peak and RMS) in dual active bridge (DAB) type DC-DC converters for all its operating modes and modulation strategies. It is executed for a single phase system, where the method is used to compute closed form expressions of AC current at switching instants. Then, exact formulae of ZVS regions for all devices, and system peak and RMS currents are derived. As a result, simulation and hardware results are reported to validate the proposed approach.

42 ENGINEERING↗

DOE OSTI2021

RAVEN User Manual

RAVEN is a generic software framework to perform parametric and probabilistic analysis based on the response of complex system codes. The initial development was aimed to provide dynamic risk analysis capabilities to the Thermo-Hydraulic code RELAP-7, currently under development at the Idaho National Laboratory (INL). Although the initial goal has been fully accomplished, RAVEN is now a multi-purpose probabilistic and uncertainty quantification platform, capable to agnostically communicate with any system code. This agnosticism includes providing Application Programming Interfaces (APIs). These APIs are used to allow RAVEN to interact with any code as long as all the parameters that need to be perturbed are accessible by inputs files or via python interfaces. RAVEN is capable of investigating the system response, and investigating the input space using Monte Carlo, Grid, or Latin Hyper Cube sampling schemes, but its strength is focused to- ward system feature discovery, such as limit surfaces, separating regions of the input space leading to system failure, using dynamic supervised learning techniques. The development of RAVEN has started in 2012, when, within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the need to provide a modern risk evaluation framework became stronger. RAVEN principal assignment is to provide the necessary software and algorithms in order to employ the concept developed by the Risk Informed Safety Margin Characterization (RISMC) program. RISMC is one of the pathways defined within the Light Water Reactor Sustainability (LWRS) program. In the RISMC approach, the goal is not just the individuation of the frequency of an event potentially leading to a system failure, but the closeness (or not) to key safety-related events. Hence, the approach is interested in identifying and increasing the safety margins related to those events. A safety margin is a numerical value quantifying the probability that a safety metric (e.g. for an important process such as peak pressure in a pipe) is exceeded under certain conditions. The initial development of RAVEN has been focused on providing dynamic risk assessment capability to RELAP-7, currently under development at the INL and, likely, future replacement of the RELAP5-3D code. Most the capabilities that have been implemented having RELAP-7 as principal focus are easily deployable for other system codes. For this reason, several side activates are currently ongoing for coupling RAVEN with soft- ware such as RELAP5-3D, etc. The aim of this document is the explanation of the input requirements, focalizing on the input structure.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A two-loop four-point form factor at function level

Recently, the maximally-helicity-violating four-point form factor for the chiral stress-energy tensor in planar $\mathcal{N}$ = 4 super Yang-Mills was computed to three loops at the level of the symbol associated with multiple polylogarithms. It exhibits antipodal self-duality, or invariance under the combined action of a kinematic map and reversing the ordering of letters in the symbol. Here we lift the two-loop form factor from symbol level to function level. We provide an iterated representation of the function’s derivatives (coproducts). In order to do so, we find a three-parameter limit of the five-parameter phase space where the symbol’s letters are all rational. We also use function-level information about dihedral symmetries and the soft, collinear, and factorization limits, as well as limits governed by the form-factor operator product expansion (FFOPE). We provide plots of the remainder function on several kinematic slices, and show that the result is compatible with the FFOPE data. We further verify that antipodal self-duality is valid at two loops beyond the level of the symbol.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

A review of setup error in supine breast radiotherapy using cone-beam computed tomography

Setup error in breast radiotherapy (RT) measured with 3-dimensional cone-beam computed tomography (CBCT) is becoming more common. The purpose of this study is to review the literature relating to the magnitude of setup error in breast RT measured with CBCT. The different methods of image registration between CBCT and planning computed tomography (CT) scan were also explored. A literature search, not limited by date, was conducted using Medline and Google Scholar with the following key words: breast cancer, RT, setup error, and CBCT. This review includes studies that reported on systematic and random errors, and the methods used when registering CBCT scans with planning CT scan. A total of 11 relevant studies were identified for inclusion in this review. The average magnitude of error is generally less than 5 mm across a number of studies reviewed. The common registration methods used when registering CBCT scans with planning CT scan are based on bony anatomy, soft tissue, and surgical clips. No clear relationships between the setup errors detected and methods of registration were observed from this review. Further studies are needed to assess the benefit of CBCT over electronic portal image, as CBCT remains unproven to be of wide benefit in breast RT.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2022

Cryo-electron tomography related radiation-damage parameters for individual-molecule 3D structure determination

To understand the dynamic structure–function relationship of soft- and biomolecules, the determination of the three-dimensional (3D) structure of each individual molecule (nonaveraged structure) in its native state is sought-after. Cryo-electron tomography (cryo-ET) is a unique tool for imaging an individual object from a series of tilted views. However, due to radiation damage from the incident electron beam, the tolerable electron dose limits image contrast and the signal-to-noise ratio (SNR) of the data, preventing the 3D structure determination of individual molecules, especially at high-resolution. Although recently developed technologies and techniques, such as the direct electron detector, phase plate, and computational algorithms, can partially improve image contrast/SNR at the same electron dose, the high-resolution structure, such as tertiary structure of individual molecules, has not yet been resolved. Here, we review the cryo-electron microscopy (cryo-EM) and cryo-ET experimental parameters to discuss how these parameters affect the extent of radiation damage. This discussion can guide us in optimizing the experimental strategy to increase the imaging dose or improve image SNR without increasing the radiation damage. With a higher dose, a higher image contrast/SNR can be achieved, which is crucial for individual-molecule 3D structure. With 3D structures determined from an ensemble of individual molecules in different conformations, the molecular mechanism through their biochemical reactions, such as self-folding or synthesis, can be elucidated in a straightforward manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Many Body Effects and Icosahedral Order in Superlattice Self-Assembly

Here, we elucidate how nanocrystals “bond” to form ordered structures. For that purpose we consider nanocrystal configurations consisting of regular polygons and polyhedra, which are the motifs that constitute single component and binary nanocrystal superlattices, and simulate them using united atom models. We compute the free energy and quantify many body effects, i.e., those that cannot be accounted for by pair potential (two-body) interactions, further showing that they arise from coalescing vortices of capping ligands. We find that such vortex textures exist for configurations with local coordination number ≤6. For higher coordination numbers, vortices are expelled and nanocrystals arrange in configurations with tetrahedral or icosahedral order. We provide explicit formulas for the optimal separations between nanocrystals, which correspond to the minima of the free energies. Our results quantitatively explain the structure of superlattice nanocrystals as reported in experiments and reveal how packing arguments, extended to include soft components, predict ordered nanocrystal aggregation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Systematic hierarchical coarse-graining with the inverse Monte Carlo method

We outline our coarse-graining strategy for linking micro- and mesoscales of soft matter and biological systems. The method is based on effective pairwise interaction potentials obtained in detailed ab initio or classical atomistic Molecular Dynamics (MD) simulations, which can be used in simulations at less accurate level after scaling up the size. The effective potentials are obtained by applying the inverse Monte Carlo (IMC) method [A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 52(4), 3730–3737 (1995)] on a chosen subset of degrees of freedom described in terms of radial distribution functions. An in-house software package MagiC is developed to obtain the effective potentials for arbitrary molecular systems. In this work we compute effective potentials to model DNA-protein interactions (bacterial LiaR regulator bound to a 26 base pairs DNA fragment) at physiological salt concentration at a coarse-grained (CG) level. Normally the IMC CG pair-potentials are used directly as look-up tables but here we have fitted them to five Gaussians and a repulsive wall. Results show stable association between DNA and the model protein as well as similar position fluctuation profile.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Soft syndrome iterative decoding of quantum LDPC codes and hardware architectures

In practical quantum error correction implementations, the measurement of syndrome information is an unreliable step—typically modeled as a binary measurement outcome flipped with some probability. However, the measured syndrome is in fact a discretized value of the continuous voltage or current values obtained in the physical implementation of the syndrome extraction. In this paper, we use this “soft” or analog information to benefit iterative decoders for decoding quantum low-density parity-check (QLDPC) codes. Syndrome-based iterative belief propagation decoders are modified to utilize the soft syndrome to correct both data and syndrome errors simultaneously. We demonstrate the advantages of the proposed scheme not only in terms of comparison of thresholds and logical error rates for quasi-cyclic lifted-product QLDPC code families but also with faster convergence of iterative decoders. Additionally, we derive hardware (FPGA) architectures of these soft syndrome decoders and obtain similar performance in terms of error correction to the ideal models even with reduced precision in the soft information. The total latency of the hardware architectures is about 600 ns (for the QLDPC codes considered) in a 20 nm CMOS process FPGA device, and the area overhead is almost constant—less than 50% compared to min-sum decoders with noisy syndromes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Is ExacTrac x-ray system an alternative to CBCT for positioning patients with head and neck cancers?

Purpose: To evaluate the usefulness of a six-degrees-of freedom (6D) correction using ExacTrac robotics system in patients with head-and-neck (HN) cancer receiving radiation therapy.Methods: Local setup accuracy was analyzed for 12 patients undergoing intensity-modulated radiation therapy (IMRT). Patient position was imaged daily upon two different protocols, cone-beam computed tomography (CBCT), and ExacTrac (ET) images correction. Setup data from either approach were compared in terms of both residual errors after correction and punctual displacement of selected regions of interest (Mandible, C2, and C6 vertebral bodies).Results: On average, both protocols achieved reasonably low residual errors after initial correction. The observed differences in shift vectors between the two protocols showed that CBCT tends to weight more C2 and C6 at the expense of the mandible, while ET tends to average more differences among the different ROIs.Conclusions: CBCT, even without 6D correction capabilities, seems preferable to ET for better consistent alignment and the capability to see soft tissues. Therefore, in our experience, CBCT represents a benchmark for positioning head and neck cancer patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Soft Syndrome Decoding of Quantum LDPC Codes for Joint Correction of Data and Syndrome Errors

Quantum errors are primarily detected and corrected using the measurement of syndrome information which itself is an unreliable step in practical error correction implementations. Typically, such faulty or noisy syndrome measurements are modeled as a binary measurement outcome flipped with some probability. However, the measured syndrome is in fact a discretized value of the continuous voltage or current values obtained in the physical implementation of the syndrome extraction. In this paper, we use this "soft" or analog information without the conventional discretization step to benefit the iterative decoders for decoding quantum low-density parity-check (QLDPC) codes. Syndrome-based iterative belief propagation (BP) decoders are modified to utilize the syndrome-soft information to successfully correct both data and syndrome errors simultaneously, without repeated measurements. We demonstrate the advantages of extracting the soft information from the syndrome in our improved decoders, not only in terms of comparison of thresholds and logical error rates for quasi-cyclic lifted-product QLDPC code families, but also for faster convergence of iterative decoders. In particular, the new BP decoder with noisy syndrome performs as good as the standard BP decoder under ideal syndrome.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2011

N=4 supersymmetric Yang-Mills theory in soft-collinear effective theory

We formulate N=4 supersymmetric Yang-Mills theory in terms of soft-collinear effective theory. The effective Lagrangian in soft-collinear effective theory is developed according to the power counting by a small parameter {eta}{approx}p{sub perpendicular}/Q. All the particles in this theory are in the adjoint representation of the SU(N) gauge group, and we derive the collinear gauge-invariant Lagrangian in the adjoint and fundamental representations, respectively. We consider collinear and ultrasoft Wilson lines in this theory, and show the ultrasoft factorization of the collinear Lagrangian by redefining the collinear fields with the use of the ultrasoft Wilson lines. The vertex correction for a vector fermion current at one loop is explicitly presented as an example to illustrate how the computation is performed in the effective theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Generalized fractional approach to solving partial differential equations with arbitrary dispersion relations

The dynamics of physical systems are typically modeled by partial differential equations (PDEs). Because of the complexity in physical systems, PDE models rely on approximations or limiting cases. To model the full complexity of physical systems, it is necessary to use multiscale approaches where appropriate models are used at each level. Alternatively, complexity can be directly tackled by fractional integrodifferential equations that must be derived for each system. Here, we argue that complexity can be restored in PDEs by describing them from a fractional calculus perspective. Rather than deriving a fractional integrodifferential equation, we reinterpret the dispersion relation of the system by use of the Riesz definition, which contains the required information relating the energy and momentum space of the system and thus fully describes their dynamics. The approach is demonstrated by two examples: the Landau–Lifshitz equation in a 1D ferromagnetic chain and a modified KdV equation supporting surface gravity waves or Euler dispersion. The presented approach is applicable to fluids, soft matter, and solid-state matter and can be readily generalized to higher dimensions and more complex systems. While numerical calculations are needed to determine the fractional operator, the approach is analytical and can be utilized to determine analytical solutions and investigate nonlinear problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Smooth Dispersion Is Physically Appropriate: Assessing and Amending the D4 Dispersion Model

The addition of dispersion corrections to density functionals is essential for accurate energy and geometry predictions. Among them, the D4 scheme is popular due to its low computational cost and high accuracy. However, due to its design, the D4 correction can occasionally lead to anomalies, such as unphysical curvature and bumps in the potential energy surface. We find these anomalies are common in the D4 model, although observable consequences are rarer than in the D3 model for reasons we explain. Nevertheless, we uncover instances of unphysical local minima and stationary points with the D4 scheme and propose two solutions that yield smoother dispersion energy as a function of nuclear position. One is trivial to implement, based on a smoother reparametrization of Gaussian weighting (D4S) to find the effective coordination number. The other replaces Gaussian weighting with soft linear interpolation (D4SL). These new approaches usually remove artificial extremum points, while maintaining accuracy.

Tkachenko, Nikolay V↗