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All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Constructing LDPC Codes from Loop-Free Encoding Modules

A method of constructing certain low-density parity-check (LDPC) codes by use of relatively simple loop-free coding modules has been developed. The subclasses of LDPC codes to which the method applies includes accumulate-repeat-accumulate (ARA) codes, accumulate-repeat-check-accumulate codes, and the codes described in Accumulate-Repeat-Accumulate-Accumulate Codes (NPO-41305), NASA Tech Briefs, Vol. 31, No. 9 (September 2007), page 90. All of the affected codes can be characterized as serial/parallel (hybrid) concatenations of such relatively simple modules as accumulators, repetition codes, differentiators, and punctured single-parity check codes. These are error-correcting codes suitable for use in a variety of wireless data-communication systems that include noisy channels. These codes can also be characterized as hybrid turbolike codes that have projected graph or protograph representations (for example see figure); these characteristics make it possible to design high-speed iterative decoders that utilize belief-propagation algorithms. The present method comprises two related submethods for constructing LDPC codes from simple loop-free modules with circulant permutations. The first submethod is an iterative encoding method based on the erasure-decoding algorithm. The computations required by this method are well organized because they involve a parity-check matrix having a block-circulant structure. The second submethod involves the use of block-circulant generator matrices. The encoders of this method are very similar to those of recursive convolutional codes. Some encoders according to this second submethod have been implemented in a small field-programmable gate array that operates at a speed of 100 megasymbols per second. By use of density evolution (a computational- simulation technique for analyzing performances of LDPC codes), it has been shown through some examples that as the block size goes to infinity, low iterative decoding thresholds close to channel capacity limits can be achieved for the codes of the type in question having low maximum variable node degrees. The decoding thresholds in these examples are lower than those of the best-known unstructured irregular LDPC codes constrained to have the same maximum node degrees. Furthermore, the present method enables the construction of codes of any desired rate with thresholds that stay uniformly close to their respective channel capacity thresholds.

Divsalar, Dariush↗
DOE OSTI2022

Zero-cost corrections to influence functional coefficients from bath response functions

Recent work has shown that it is possible to circumvent the calculation of the spectral density and directly generate the coefficients of the discretized influence functionals using data from classical trajectory simulations. However, the accuracy of this procedure depends on the validity of the high temperature approximation. In this work, an alternative derivation based on the Kubo formalism is provided. This enables the calculation of additional correction terms that increases the range of applicability of the procedure to lower temperatures. Because it is based on the Kubo-transformed correlation function, this approach allows the direct use of correlation functions obtained from methods such as ring-polymer molecular dynamics and centroid molecular dynamics in determining the influence functional coefficients for subsequent system-solvent simulations. The accuracy of the original procedure and the corrected procedure is investigated across a range of parameters. It is interesting that the correction term comes at zero additional cost. Furthermore, it is possible to improve upon the correction using zero-cost physical intuition and heuristics making the method even more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Monte Carlo simulation of a novel water-equivalent electronic portal imaging device using plastic scintillating fibers

Purpose: Most electronic portal imaging devices (EPIDs) developed so far use a thin Cu plate/phosphor screen to convert x-ray energies into light photons, while maintaining a high spatial resolution. This results in a low x-ray absorption and thus a low quantum efficiency (QE) of approximately 2-4% for megavoltage (MV) x-rays. A significant increase of QE is desirable for applications such as MV cone-beam computed tomography (MV-CBCT). Furthermore, the Cu plate/phosphor screen contains high atomic number (high-Z) materials, resulting in an undesirable over-response to low energy x-rays (due to photoelectric effect) as well as high energy x-rays (due to pair production) when used for dosimetric verification. Our goal is to develop a new MV x-ray detector that has a high QE and uses low-Z materials to overcome the obstacles faced by current MV x-ray imaging technologies. Methods: A new high QE and low-Z EPID is proposed. It consists of a matrix of plastic scintillating fibers embedded in a water-equivalent medium and coupled to an optically sensitive 2D active matrix flat panel imager (AMFPI) for image readout. It differs from the previous approach that uses segmented crystalline scintillators made of higher density and higher atomic number materials to detect MV x-rays. The plastic scintillating fibers are focused toward the x-ray source to avoid image blurring due to oblique incidence of off-axis x-rays. When MV x-rays interact with the scintillating fibers in the detector, scintillation light will be produced. The light photons produced in a fiber core and emitted within the acceptance angle of the fiber will be guided toward the AMFPI by total internal reflection. A Monte Carlo simulation has been used to investigate imaging and dosimetric characteristics of the proposed detector under irradiation of MV x-rays. Results: Properties, such as detection efficiency, modulation transfer function, detective quantum efficiency (DQE), energy dependence of detector response, and water-equivalence of dose response have been investigated. It has been found that the zero frequency DQE of the proposed detector can be up to 37% at 6 MV. The detector, also, is water-equivalent with a relatively uniform response to different energy x-rays as compared to current EPIDs. Conclusions: The results of our simulations show that, using plastic scintillating fibers, it is possible to construct a water-equivalent EPID that has a better energy response and a higher detection efficiency than current flat panel based EPIDs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

SU-E-J-205: Monte Carlo Modeling of Ultrasound Probes for Real-Time Ultrasound Image-Guided Radiotherapy

Purpose: To quantify the effect of ultrasound (US) probe beam attenuation for radiation therapy delivered under real-time US image guidance by means of Monte Carlo (MC) simulations. Methods: MC models of two Philips US probes, an X6-1 matrix-array transducer and a C5-2 curved-array transducer, were built based on their CT images in the EGSnrc BEAMnrc and DOSXYZnrc codes. Due to the metal parts, the probes were scanned in a Tomotherapy machine with a 3.5 MV beam. Mass densities in the probes were assigned based on an electron density calibration phantom consisting of cylinders with mass densities between 0.2–8.0 g/cm{sup 3}. Beam attenuation due to the probes was measured in a solid water phantom for a 6 MV and 15 MV 15x15 cm{sup 2} beam delivered on a Varian Trilogy linear accelerator. The dose was measured with the PTW-729 ionization chamber array at two depths and compared to MC simulations. The extreme case beam attenuation expected in robotic US image guided radiotherapy for probes in upright position was quantified by means of MC simulations. Results: The 3.5 MV CT number to mass density calibration curve was found to be linear with R{sup 2} > 0.99. The maximum mass densities were 4.6 and 4.2 g/cm{sup 3} in the C5-2 and X6-1 probe, respectively. Gamma analysis of the simulated and measured doses revealed that over 98% of measurement points passed the 3%/3mm criteria for both probes and measurement depths. The extreme attenuation for probes in upright position was found to be 25% and 31% for the C5-2 and X6-1 probe, respectively, for both 6 and 15 MV beams at 10 cm depth. Conclusion: MC models of two US probes used for real-time image guidance during radiotherapy have been built. As a Result, radiotherapy treatment planning with the imaging probes in place can now be performed. J Schlosser is an employee of SoniTrack Systems, Inc. D Hristov has financial interest in SoniTrack Systems, Inc.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

First-principles study and experimental characterization of metal incorporation in germanium telluride

Germanium telluride is a well-known phase change material (PCM) used in non-volatile memory cells and radio frequency switches. Controlling the properties of GeTe for improved PCM device performance has sometimes been achieved by doping and/or alloying with metals, often at concentrations greater than 10 at. % and using non-equilibrium methods. Here, since switching PCMs between the low-resistance crystalline and high-resistance amorphous states requires a heating cycle, the stability of metal-incorporated GeTe (Ge 0.5–x M x Te 0.5 ) films is also critical to practical implementation of these materials in electronic and optoelectronic devices. In this work, we use both density-functional theory and experimental characterization methods to probe the solubility and critical properties of Ge 0.5–x M x Te 0.5 films. Using first-principles calculations, we determine the enthalpy of formation for GeTe with 2.08, 4.17, and 6.25 at. % of Cu, Fe, Mn, Mo, and Ti and show trends between the stability of the Ge 0.5–x M x Te 0.5 systems and the atomic position, composition, and distribution of the metal atoms in the GeTe matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of the neutron matter equation of state and the symmetry energy up to fourth order of chiral effective field theory

We present predictions for the neutron matter equation of state, from leading to fourth order of chiral effective field theory, using recently developed, accurate chiral nucleon-nucleon potentials. For the many-body method, we employ the nonperturbative particle-particle ladder approximation, that is, we solve the G-matrix equation. Furthermore, we find the impact of subleading three-neutron forces to be mild and attractive. We also show order-by-order predictions for the symmetry energy, and discuss its density dependence in relation to empirical constraints. For the nuclear matter equation of state, in this work we adopt an empirical parametrization with good saturation properties. This is to highlight, specifically, the energy and pressure in neutron matter, particularly when comparing with empirical constraints.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

CyGutz

This software is an efficient computational package of the Gutzwiller variational method. It solves the Gutzwiller variational problem for general multiband models with arbitrary on-site interaction in a fully self-consistent numerical approach. The underlying algorithm drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix. For fixed density the Gutzwiller renormalization matrix is determined as a fix-point of a proper functional, whose evaluation requires only ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the package is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. The software is highly efficient and robust, and is particularly suitable for first-principles studies (e.g., in combination with DFT) of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.

Yao, Yongxin↗
NASA NTRS1977

Saturn's rings - A new survey

Observations of radar returns from Saturn's rings, together with radio interferometry of their absorption of radiation from the disk, combine to require an effective radius of ring particles of about 6 cm or larger. It is suggested that the ring particles may also include, in addition to the known ice constituent, a mixture of the clathrated hydrate of methane and ammonia hydrate. A two-density model for ring particles is possible in which a matrix of low density contains many nodules of higher-density ice particles; in this case, radii nearly as large as the observed ring thickness would be possible. Improved resolution in radio observations at 21 cm or, if necessary, at longer wavelengths for narrow ring openings is perhaps the most useful method for determining upper limits on the particle size.

Cook, A. F.↗
DOE OSTI2013

CyGutz

This software is an efficient computational package of the Gutzwiller variational method. It solves the Gutzwiller variational problem for general multiband models with arbitrary on-site interaction in a fully self-consistent numerical approach. The underlying algorithm drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix. For fixed density the Gutzwiller renormalization matrix is determined as a fix-point of a proper functional, whose evaluation requires only ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the package is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. The software is highly efficient and robust, and is particularly suitable for first-principles studies (e.g., in combination with DFT) of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.

Yao, Yongxin↗
DOE OSTI2023

Generalized spin σ -SCF method

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3–7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Chemistry↗
DOE OSTI2021

Copper carbon composite wire with a uniform carbon dispersion made by friction extrusion

Copper-carbon composites are a group of materials with excellent mechanical, electrical, thermal, and tribological properties. However, bulk size copper-carbon composites made by the traditional manufacturing processes, like rolling or extrusion, fall short of reaching some of these properties predicted by theory or demonstrated only by samples at centimeter scale or smaller. The two main challenges to the successful scaling-up are: 1) to uniformly disperse carbon in the metal matrix; 2) to avoid degradation due to oxidation or reaction from overheating. In this work, we first demonstrate friction extrusion as a new method to make bulk-size void-free copper-carbon composite wires with homogenized carbon dispersion. Three different carbon varieties, graphite powder, graphene nanopowder, and carbon nanotubes, were added to the copper matrix with the concentration ranging from 0.5 wt% to 15 wt%. Special tooling, processing parameters, and procedures were developed, especially for high carbon content samples. Ten-fold reductions of both copper grain size and carbon particle size were achieved and attributed to the high shear deformation. Energy dispersive X-ray spectrometry indicates the carbon powder was refined to a sub-micron level and uniformly dispersed in the copper matrix. Compared with that of pure copper, the thermal capacity of the composite wire increases by 30 % while density reduces by 29 %.

Friction extrusion, Metal matrix composite, Graphe↗
DOE OSTI2016

High resolution spectroscopy of jet cooled phenyl radical: The ν{sub 1} and ν{sub 2} a{sub 1} symmetry C–H stretching modes

A series of CH stretch modes in phenyl radical (C{sub 6}H{sub 5}) has been investigated via high resolution infrared spectroscopy at sub-Doppler resolution (∼60 MHz) in a supersonic discharge slit jet expansion. Two fundamental vibrations of a{sub 1} symmetry, ν{sub 1} and ν{sub 2}, are observed and rotationally analyzed for the first time, corresponding to in-phase and out-of-phase symmetric CH stretch excitation at the ortho/meta/para and ortho/para C atoms with respect to the radical center. The ν{sub 1} and ν{sub 2} band origins are determined to be 3073.968 50(8) cm{sup −1} and 3062.264 80(7) cm{sup −1}, respectively, which both agree within 5 cm{sup −1} with theoretical anharmonic scaling predictions based on density functional B3LYP/6-311g++(3df,3dp) calculations. Integrated band strengths for each of the CH stretch bands are analyzed, with the relative intensities agreeing remarkably well with theoretical predictions. Frequency comparison with previous low resolution Ar-matrix spectroscopy [A. V. Friderichsen et al., J. Am. Chem. Soc. 123, 1977 (2001)] reveals a nearly uniform Δν ≈ + 10-12 cm{sup −1} blue shift between gas phase and Ar matrix values for ν{sub 1} and ν{sub 2}. This differs substantially from the much smaller red shift (Δν ≈ − 1 cm{sup −1}) reported for the ν{sub 19} mode, and suggests a simple physical model in terms of vibrational mode symmetry and crowding due to the matrix environment. Finally, the infrared phenyl spectra are well described by a simple asymmetric rigid rotor Hamiltonian and show no evidence for spectral congestion due to intramolecular vibrational coupling, which bodes well for high resolution studies of other ring radicals and polycyclic aromatic hydrocarbons. In summary, the combination of slit jet discharge methods with high resolution infrared lasers enables spectroscopic investigation of even highly reactive combustion and interstellar radical intermediates under gas phase, jet-cooled (T{sub rot} ≈ 11 K) conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A high‐order discontinuous Galerkin approach for physics‐based thermospheric modeling

Abstract The accurate prediction of aerodynamic drag on satellites orbiting in the upper atmosphere is critical to the operational success of modern space technologies, such as satellite‐based communication or navigation systems, which have become increasingly popular in the last few years due to the deployment of constellations of satellites in low‐Earth orbit. As a result, physics‐based models of the ionosphere and thermosphere have emerged as a necessary tool for the prediction of atmospheric outputs under highly variable space weather conditions. This paper proposes a high‐fidelity approach for physics‐based space weather modeling based on the solution of the Navier–Stokes equations using a high‐order discontinuous Galerkin method, combined with a matrix‐free strategy suitable for high‐performance computing on GPU architectures. The approach consists of a thermospheric model that describes a chemically frozen neutral atmosphere in nonhydrostatic equilibrium driven by the external excitation of the Sun. A novel set of variables is considered to treat the low densities present in the upper atmosphere and to accommodate the wide range of scales present in the problem. At the same time, and unlike most existing approaches, radial and angular directions are treated in a nonsegregated approach. The study presents a set of numerical examples that demonstrate the accuracy of the approximation and validate the current approach against observational data along a satellite orbit, including estimates of established empirical and physics‐based models of the ionosphere‐thermosphere system. Finally, a one‐dimensional radial derivation of the physics‐based model is presented and utilized for conducting a parametric study of the main thermal quantities under various solar conditions.

Engineering↗
DOE OSTI2018

Entanglement signatures of emergent Dirac fermions: Kagome spin liquid and quantum criticality

Quantum spin liquids (QSLs) are exotic phases of matter that host fractionalized excitations. It is difficult for local probes to characterize QSL, whereas quantum entanglement can serve as a powerful diagnostic tool due to its nonlocality. The kagome antiferromagnetic Heisenberg model is one of the most studied and experimentally relevant models for QSL, but its solution remains under debate. In this work, we perform a numerical Aharonov-Bohm experiment on this model and uncover universal features of the entanglement entropy. By means of the density matrix renormalization group, we reveal the entanglement signatures of emergent Dirac spinons, which are the fractionalized excitations of the QSL. This scheme provides qualitative insights into the nature of kagome QSL and can be used to study other quantum states of matter. As a concrete example, we also benchmark our methods on an interacting quantum critical point between a Dirac semimetal and a charge-ordered phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗
DOE OSTI2016

Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics

We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.

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

Size-controlled synthesis of anatase nanobrush structures with higher crystal density

Highlights: • Application of AAO as template for TiO{sub 2} nanowires synthesis. • Non-hydrolytic sol-gel method as an implementation of TiO{sub 2} into AAO template. • Vertical anchorage of TiO2 nanowires to the polymer support. • Photocatalytic oxidation of methyl orange correlate with geometric surface area of TiO{sub 2}. - Abstract: Titanium dioxide was synthesized in multistep process applying of AAO (Anode Aluminum Oxide) as a template. The TiO{sub 2} nanowires were obtained by deposition of titanium precursors inside the pores of AAO membranes (non-hydrolytic sol-gel technique), calcined at 875 K with subsequent removal of alumina matrix by leaching it with phosphoric acid. During the AAO synthesis, it was proved that the electrical work can serve as the unified factor influencing the amount of formed AAO. The diameters of obtained titania nanowires were consequence of used AAO membranes. The higher density of titania elementary cell was observed for all synthesized nanostructures. It was confirmed by XRD and SAED measurements. The TiO{sub 2} nanowires attached vertically to polymer disc (50 mm diameter) were used in photocatalytic decomposition of methyl orange. All nanomaterials showed ten times higher photocatalytic activity than P-25. High photoactivity of obtained material is related to external area of vertically aligned titania nanowires.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantitative assessment of fitting errors associated with streak camera noise in Thomson scattering data analysis

Thomson scattering measurements in high energy density experiments are often recorded using optical streak cameras. In the low-signal regime, noise introduced by the streak camera can become an important and sometimes the dominant source of measurement uncertainty. In this paper, we present a formal method of accounting for the presence of streak camera noise in our measurements. We present a phenomenological description of the noise generation mechanisms and present a statistical model that may be used to construct the covariance matrix associated with a given measurement. This model is benchmarked against simulations of streak camera images. We demonstrate how this covariance may then be used to weight fitting of the data and provide quantitative assessments of the uncertainty in the fitting parameters determined by the best fit to the data and build confidence in the ability to make statistically significant measurements in the low-signal regime, where spatial correlations in the noise become apparent. These methods will have general applicability to other measurements made using optical streak cameras.

47 OTHER INSTRUMENTATION↗