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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A round-robin gamma stereotactic radiosurgery dosimetry interinstitution comparison of calibration protocols

Purpose: Absorbed dose calibration for gamma stereotactic radiosurgery is challenging due to the unique geometric conditions, dosimetry characteristics, and nonstandard field size of these devices. Members of the American Association of Physicists in Medicine (AAPM) Task Group 178 on Gamma Stereotactic Radiosurgery Dosimetry and Quality Assurance have participated in a round-robin exchange of calibrated measurement instrumentation and phantoms exploring two approved and two proposed calibration protocols or formalisms on ten gamma radiosurgery units. The objectives of this study were to benchmark and compare new formalisms to existing calibration methods, while maintaining traceability to U.S. primary dosimetry calibration laboratory standards. Methods: Nine institutions made measurements using ten gamma stereotactic radiosurgery units in three different 160 mm diameter spherical phantoms [acrylonitrile butadiene styrene (ABS) plastic, Solid Water, and liquid water] and in air using a positioning jig. Two calibrated miniature ionization chambers and one calibrated electrometer were circulated for all measurements. Reference dose-rates at the phantom center were determined using the well-established AAPM TG-21 or TG-51 dose calibration protocols and using two proposed dose calibration protocols/formalisms: an in-air protocol and a formalism proposed by the International Atomic Energy Agency (IAEA) working group for small and nonstandard radiation fields. Each institution’s results were normalized to the dose-rate determined at that institution using the TG-21 protocol in the ABS phantom. Results: Percentages of dose-rates within 1.5% of the reference dose-rate (TG-21 + ABS phantom) for the eight chamber-protocol-phantom combinations were the following: 88% for TG-21, 70% for TG-51, 93% for the new IAEA nonstandard-field formalism, and 65% for the new in-air protocol. Averages and standard deviations for dose-rates over all measurements relative to the TG-21 + ABS dose-rate were 0.999 ± 0.009 (TG-21), 0.991 ± 0.013 (TG-51), 1.000 ± 0.009 (IAEA), and 1.009 ± 0.012 (in-air). There were no statistically significant differences (i.e., p > 0.05) between the two ionization chambers for the TG-21 protocol applied to all dosimetry phantoms. The mean results using the TG-51 protocol were notably lower than those for the other dosimetry protocols, with a standard deviation 2–3 times larger. The in-air protocol was not statistically different from TG-21 for the A16 chamber in the liquid water or ABS phantoms (p = 0.300 and p = 0.135) but was statistically different from TG-21 for the PTW chamber in all phantoms (p = 0.006 for Solid Water, 0.014 for liquid water, and 0.020 for ABS). Results of IAEA formalism were statistically different from TG-21 results only for the combination of the A16 chamber with the liquid water phantom (p = 0.017). In the latter case, dose-rates measured with the two protocols differed by only 0.4%. For other phantom-ionization-chamber combinations, the new IAEA formalism was not statistically different from TG-21. Conclusions: Although further investigation is needed to validate the new protocols for other ionization chambers, these results can serve as a reference to quantitatively compare different calibration protocols and ionization chambers if a particular method is chosen by a professional society to serve as a standardized calibration protocol.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Lowering the Scaling of Self-Consistent Field Methods by Combining Tensor Hypercontraction and a Density Difference Ansatz

We present the tensor hypercontraction difference self-consistent field (SCF) method, an approach that reduces the formal computational scaling of traditional naive self-consistent field methods from 𝑂(𝑁 4 ) to 𝑂(𝑁 3 ) with system size 𝑁. The scaling reduction is achieved by developing a new technique for constructing the tensor hypercontraction decomposition based on the fundamental approximation made in density fitting. Combining this scheme with the difference self-consistent field methodology, we achieve a method that enables 𝑂(𝑁 3 ) scaling SCF calculations with only 𝑂(𝑁 2 ) storage requirements. In conclusion, our proof-of-concept numerical tests demonstrate robust performance with errors in total energies below 8 × 10 –4 E h and with sub 1 kcal/mol errors for relative energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Abstraction Planning in Real Time

When a planning agent works in a complex, real-world domain, it is unable to plan for and store all possible contingencies and problem situations ahead of time. The agent needs to be able to fall back on an ability to construct plans at run time under time constraints. This thesis presents a method for planning at run time that incrementally builds up plans at multiple levels of abstraction. The plans are continually updated by information from the world, allowing the planner to adjust its plan to a changing world during the planning process. All the information is represented over intervals of time, allowing the planner to reason about durations, deadlines, and delays within its plan. In addition to the method, the thesis presents a formal model of the planning process and uses the model to investigate planning strategies. The method has been implemented, and experiments have been run to validate the overall approach and the theoretical model.

ARTIFICIAL INTELLIGENCE↗
NASA NTRS2020

Dynamic Controllability of Partially Observable Temporal Plans

The formalism of Simple Temporal Networks provides methods for evaluating the feasibility of temporal plans. The basic formalism deals with the consistency of quantitative temporal requirements on scheduled events. Over time, the formalism has been extended to handle exogenous events with varying degrees of observability.A major problem that has only been partially solved before now involves a combination of observable and unobservable events. In this paper, we present a sound and complete solution to this problem.

Arthur Bit-Monnot↗
DOE OSTI2024

Efficient general method for numerically modeling laser pulse propagation, overlap, and lifetime effects in amplifiers

An efficient numerical time-dependent general method is developed to address incoherent pulse overlap and lifetime effects in laser amplifiers. The alternating propagation-population laser energetics method (APPLE) has been validated against a semi-discrete coupled rate equation numerical method (SDRE) and analytic formalisms in bounding cases. APPLE is based on decoupled rates applied to a time-dependent framework where both space-time-dependent populations and pulse energetics are consistently updated in each time step. A significant advantage of APPLE lies in its conceptual simplicity, ease of implementation, and relatively small computational cost. SDRE tracks the populations through coupled rates and uses the method of lines to discretize the hyperbolic partial differential transport equations allowing for use of ordinary differential equation solvers. With reasonably sized mesh, we report both energetic and power pulse shape relative differences on the order of one percent between the models over a large range of initial conditions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

The D and D of Nuclear Facilities: a Systemic Approach for Project Organization and Monitoring - 18099

The Decontamination and Decommissioning (D and D) of Licensed Nuclear facilities takes place under circumstances which make it a very complex field. On the one hand, more and more facilities of widely varying types are concerned, and many D and D projects are currently running or planned. A nuclear facility's life cycle is often very long and the building may be modified or impacted by incidents during its operation. These changes need to be known and taken into account for the D and D plans, in order to ensure safety at all times. In addition, the numerous stakeholders involved in a project express needs which impose many requirements. These encompass various points of view, and data from different detail levels must be managed to satisfactorily meet them. On the other hand, legacy data (including records, plans etc.) is a recurring issue for D and D projects. The quality and availability of relevant data regarding the different phases of the nuclear facility lifetime may be insufficient, for instance due to the lack of traceability practices in the past. The uncertainty level is not always specified and explained, old documents can be damaged and are not necessarily digitized, etc. It is therefore particularly important to define the relevant type of raw data to be collected and traced for D and D projects as early as possible. In this context, CEA (Commissariat a l'energie Atomique et aux energies Alternatives) has been analyzing past D and D projects for many years. The goal is to facilitate reproducibility by generalizing best practices and promoting efficient organizational rules and technical solutions. A method is currently being studied to help project managers to prepare specifications for future D and D operations and improve both the efficiency and the relevance of the decommissioning strategy throughout each project, depending on the expected quality of its end-state. This method first consists in formalizing and specifying the entire set of requirements to be taken into consideration, e.g. technical, operational, logistical, regulatory, financial, organizational, safety and security, human, ethical, or, naturally, environmental aspects. Second, based on these requirements, it will enable the project team to structure, check, and then to demonstrate the coherence and feasibility of the project from both the technological and organizational points of view. Lastly, the method will enable the evaluation of the various possible solutions for the management of dismantling products, for instance, regarding the waste outlets: direct disposal or interim storage. To conclude, the method should permit a constant re-evaluation of the D and D strategy depending on the possible evolution of the stakeholders' requirements, and thus it should optimize the monitoring of D and D projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

New methods for the preparation and dielectric properties of La{sub 2−x}Sr{sub x}NiO{sub 4} (x = 1/8) ceramic

Highlights: • A new fuel in solution combustion synthesis of fine powder La{sub 15/8}Sr{sub 1/8}NiO{sub 4}. • Changes in the morphology of the ceramic La{sub 15/8}Sr{sub 1/8}NiO{sub 4} after thermobaric treatment. • Changes in structural parameters of the La{sub 15/8}Sr{sub 1/8}NiO{sub 4} after thermobaric treatment. • Increase of the dielectric constant of the thermobaric treated ceramic La{sub 15/8}Sr{sub 1/8}NiO{sub 4}. • Using of dielectric modulus and impedance formalisms, of equivalent circuits method. - Abstract: The perovskite-type oxide La{sub 2−x}Sr{sub x}NiO{sub 4} (x = 1/8) was prepared by a new precursor route. The reaction proceeds in the self-ignition mode. Single-phase powder and gas-tight ceramic samples can be produced by single annealing of decomposition products. It was shown that as a result of thermobaric treatment of La{sub 2−x}Sr{sub x}NiO{sub 4} (x = 1/8) the solid solution La{sub 2−x}Sr{sub x}NiO{sub 4} with a higher concentration of strontium and the second phase La{sub 3}Ni{sub 2}O{sub 7} are formed. Short-term (5 min) thermobaric treatment (P = 2.5 GPa) at t° = 900 °C changes the unit cell parameters, but is not accompanied by structural transitions. At the same time, morphological restructuring of the sample occurs—the agglomerates delaminate into thin plates crystals. It was established that the permittivity of the material exposed to thermobaric treatment is much higher compared to that of the sample annealed at atmospheric pressure and virtually does not depend on frequency in a wide temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Low-energy high-brightness electron beam dynamics based on slice beam matrix method

Preserving the phase space quality has been of crucial importance to high-brightness electron beam transport. Any driving source of beam performance limitations in such a transport system must be carefully examined in order to preserve the beam phase space quality. It is found that in the low beam energy, high bunch charge regime, space charge effect on the charged particle beam evolution can be complicated. It may be insufficient to analyze the beam properties through the envelope or lower order moments for the mere bulk of the beam. In this work we will study the space-charge-dominated, low-energy, high-brightness electron beam dynamics based on the slice beam matrix method. The slice beam matrix method, extended from the existing bulk beam analysis, is applicable to an arbitrary longitudinal bunch distribution and can thus take the nonlinear RF curvature into account. The semi-analytical sliced beam space charge model is constructed and assumes an axisymmetric beam in the presence of perfect conducting cylindrical pipe with circular cross section. We present in this paper the theoretical formulation, starting from single-particle dynamics, space charge field calculation, followed by the moment description of a collection of particles, based on beam sigma matrix and longitudinal slice decomposition. We prove the equivalence between the beam matrix method and the envelope formalism in the presence of space charge effect, in both the transverse and longitudinal dimensions. Two examples are then demonstrated, one for a unit cell of superconducting radio-frequency (RF) cavity and the other for a 1.5-cell RF gun system. The semi-analytical results from beam matrix calculation are discussed and compared with particle tracking simulation using ASTRA. In conclusion, we expect that the analysis based on the slice beam matrix method shall serve as an efficient and advanced tool to further investigate the low-energy high-brightness electron beam dynamics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1973

Application of the generalized Galerkin method to the computation of fluid flows.

The purpose of this paper is to show that most existing methods for the calculation of fluid flows can be interpreted as special applications of a single mathematical formalism. This formalism, called the generalized Galerkin method, then provides a single conceptual framework for comparing various methods in terms of convergence and accuracy. The method is presented in sufficient mathematical detail to permit its interpretation as a projection in function space. In order to demonstrate the basic thesis, finite difference, finite element, strip integral, and classical integral methods of boundary layer theory are developed by application of the method.

Murphy, J. D.↗
DOE OSTI2019

A robust process-structure model for predicting the joint interface structure in impact welding

The impact welding is gaining popularity in joining of dissimilar metals as any intermetallics are often very thin or discontinous with little to no heat affected zone resulting from the process. This work focuses on a recently developed impact welding technique, known as the Vaporizing Foil Actuator Welding (VFAW), which uses the pressure created from the electrically driven rapid vaporization of a thin metallic conductor to drive the flyer. A typical characteristic of an impact-welded joint is the wavy weld interface which is attributed to the complex interfacial kinematics resulting from the high-speed oblique impact of the metal plates. A numerical simulation framework based on the finite element method (FEM) with Eulerian formalism is developed to model the high-speed impact between the metal plates. The model accounts for the thermomechanical interactions in the process and captures the complex interfacial deformations. A thorough validation of the model is achieved by comparing the wave characteristics obtained from numerical simulations with the experimental results from vaporizing foil actuator welding. The amplitude and wavelength of the interfacial waves and the resulting joint microstructure is shown to be strongly dependent on the process conditions and the specific material system, which is well captured by the model.

42 ENGINEERING↗
DOE OSTI2016

Dirac open-quantum-system dynamics: Formulations and simulations

In this work, we present an open-system interaction formalism for the Dirac equation. Overcoming a complexity bottleneck of alternative formulations, our framework enables efficient numerical simulations (utilizing a typical desktop) of relativistic dynamics within the von Neumann density matrix and Wigner phase-space descriptions. Employing these instruments, we gain important insights into the effect of quantum dephasing for relativistic systems in many branches of physics. In particular, the conditions for robustness of Majorana spinors against dephasing are established. Using the Klein paradox and tunneling as examples, we show that quantum dephasing does not suppress negative energy particle generation. Hence, the Klein dynamics is also robust to dephasing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Iterative reconstruction of magnetic induction using Lorentz transmission electron tomography

Intense ongoing research on complex nanomagnetic structures requires a fundamental understanding of the 3D magnetization and the stray fields around the nano-objects. 3D visualization of such fields offers the best way to achieve this. Lorentz transmission electron microscopy provides a suitable combination of high resolution and ability to quantitatively visualize the magnetization vectors using phase retrieval methods. In this paper, we present a formalism to represent the magnetic phase shift of electrons as a Radon transform of the magnetic induction of the sample. Using this formalism, we then present the application of common tomographic methods particularly the iterative methods, to reconstruct the 3D components of the vector held. We present an analysis of the effect of missing wedge and the limited angular sampling as well as reconstruction of complex 3D magnetization in a nanowire using simulations.

Phatak, C.↗
DOE OSTI2020

Giant Wilson loops and AdS 2 /dCFT 1

The 1/2-BPS Wilson loop in N = 4 supersymmetric Yang-Mills theory is an important and well-studied example of conformal defect. In particular, much work has been done for the correlation functions of operator insertions on the Wilson loop in the fundamental representation. In this paper, we extend such analyses to Wilson loops in the large-rank symmetric and antisymmetric representations, which correspond to probe D3 and D5 branes with AdS 2 × S 2 and AdS 2 × S 4 worldvolume geometries, ending at the AdS 5 boundary along a one-dimensional contour. We first compute the correlation functions of protected scalar insertions from supersymmetric localization, and obtain a representation in terms of multiple integrals that are similar to the eigenvalue integrals of the random matrix, but with important differences. Using ideas from the Fermi Gas formalism and the Clustering method, we evaluate their large N limit exactly as a function of the ’t Hooft coupling. The results are given by simple integrals of polynomials that resemble the Q-functions of the Quantum Spectral Curve, with integration measures depending on the number of insertions. Next, we study the correlation functions of fluctuations on the probe D3 and D5 branes in AdS. We compute a selection of three- and four-point functions from perturbation theory on the D-branes, and show that they agree with the results of localization when restricted to supersymmetric kinematics. We also explain how the difference of the internal geometries of the D3 and D5 branes manifests itself in the localization computation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Quantization of soluble classical constrained systems

The derivation of the brackets among coordinates and momenta for classical constrained systems is a necessary step toward their quantization. Here we present a new approach for the determination of the classical brackets which does neither require Dirac’s formalism nor the symplectic method of Faddeev and Jackiw. This approach is based on the computation of the brackets between the constants of integration of the exact solutions of the equations of motion. From them all brackets of the dynamical variables of the system can be deduced in a straightforward way.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Numerically exact configuration interaction at quadrillion-determinant scale

The combinatorial growth of configuration interaction (CI) has long limited this formally exact quantum chemistry method to only the smallest molecules. Here, we report a numerically exact CI calculation exceeding one quadrillion (10 15 ) determinants, made possible by a lossless categorical compression strategy within the small-tensor-product distributed active space (STP-DAS) framework. This approach overcomes the traditional memory bottlenecks of CI by a numerically exact compression of the wavefunction representation and reformulating the most computationally demanding matrix–vector operations. Using this method, we performed a fully relativistic CI calculation of the ground state of HBrTe with over 10 15 complex-valued determinants in just 34.5 h on 1000 computing nodes—the largest CI calculation ever reported. We further achieved fast computation for systems with hundreds of billions of determinants on only a few compute nodes. Extensive benchmarks confirm that the method retains full numerical exactness while cutting memory and computational cost by orders of magnitude. Compared to previous state-of-the-art CI calculations, this work achieves a 1000 times increase in CI space, a 10 6 -fold increase in floating-point operations performed, and a 10 6 -fold improvement in computational speed.

Computational chemistry↗
DOE OSTI2021

A Bayesian analysis of classical shadows

Abstract The method of classical shadows proposed by Huang, Kueng, and Preskill heralds remarkable opportunities for quantum estimation with limited measurements. Yet its relationship to established quantum tomographic approaches, particularly those based on likelihood models, remains unclear. In this article, we investigate classical shadows through the lens of Bayesian mean estimation (BME). In direct tests on numerical data, BME is found to attain significantly lower error on average, but classical shadows prove remarkably more accurate in specific situations—such as high-fidelity ground truth states—which are improbable in a fully uniform Hilbert space. We then introduce an observable-oriented pseudo-likelihood that successfully emulates the dimension-independence and state-specific optimality of classical shadows, but within a Bayesian framework that ensures only physical states. Our research reveals how classical shadows effect important departures from conventional thinking in quantum state estimation, as well as the utility of Bayesian methods for uncovering and formalizing statistical assumptions.

97 MATHEMATICS AND COMPUTING↗