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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Efficient Simulation of Logical Magic State Preparation Protocols

Developing space- and time-efficient logical magic state preparation (MSP) protocols will likely be an essential step toward building a large-scale fault-tolerant quantum computer. Motivated by this need, we introduce a scalable method for simulating logical MSP protocols under the standard circuit-level noise model. When applied to protocols based on code-switching, magic state cultivation, and magic state distillation, our method yields a complexity polynomial in (i) the number of qubits and (ii) the nonstabilizerness, e.g., stabilizer rank or Pauli rank, of the target encoded magic state. The efficiency of our simulation method is rooted in a curious fact: every circuit-level Pauli error in these protocols propagates to a Clifford error at the end. This property is satisfied by a large family of protocols, including those that repeatedly measure a transversal Clifford that squares to a Pauli. We provide a proof-of-principle numerical simulation that prepares a magic state using such logical Clifford measurements. Our work enables practical simulation of logical MSP protocols without resorting to approximations or resource-intensive state-vector simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Occupancy prediction through machine learning and data fusion of environmental sensing and Wi-Fi sensing in buildings

Occupancy information is crucial to building facility design, operation, and energy efficiency. Many studies propose the use of environmental sensors (such as carbon dioxide, air temperature, and relative humidity sensors) and radio-frequency sensors (Wi-Fi networks) to monitor, assess, and predict occupancy information for buildings. As many methods have been developed and a variety of sensory data sources are available, establishing a proper selection of model and data source is critical to the successful implementation of occupancy prediction systems. This study compared three popular machine learning algorithms, including k-nearest neighbors (kNN), support vector machine (SVM), and artificial neural network (ANN), combined with three data sources, including environmental data, Wi-Fi data, and fused data, to optimize the occupancy models’ performance in various scenarios. Three error measurement metrics, the mean average error (MAE), mean average percentage error (MAPE), and root mean squared error (RMSE), have been employed to compare the models’ accuracies. Examined with an on-site experiment, the results suggest that the ANN-based model with fused data has the best performance, while the SVM model is more suitable with Wi-Fi data. The results also indicate that, comparing with independent data sources, the fused data set does not necessarily improve model accuracy but shows a better robustness for occupancy prediction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Representativity error scaling of models of the high temperature test facility

Error scaling is a critical step toward the validation of modeling capabilities for high-temperature gas-cooled reactors (HTGRs). Extensive effort is being made to bring HTGRs into the validation basis of numerous thermal-hydraulics codes. Here, this paper demonstrates how systems-level codes can be leveraged to perform error scaling analyses between an experimental facility and a plant-to-be facility. Specifically, we focus on two conduction cooldown experiments from the High Temperature Test Facility (HTTF) and the General Atomics 350 MW th modular high-temperature gas-cooled reactor (MHTGR-350). The error scaling methodology employed in this study is representativity, which in the context of this work was used to quantify how well experiments captured the physics of the plant facility by comparing sensitivity vectors between the two facilities. In addition, two different RELAP5–3D models of the HTTF were included in the comparison to determine if modeling methodologies notably impact the representativity results. The key figures of merit are the maximum block temperature and the coolant outlet temperature. The time-dependent maximum block temperature had a low representativity of below 0.1 for both models across both transients. The coolant outlet temperature had a higher representativity of around 0.6 for both models during the pressurized conduction cooldown, but it was below 0.2 for the depressurized conduction cooldown. Overall, the HTTF experiments were not representative of the transients in the MHTGR-350. However, these results can play a significant role in informing future potential experiments for HTGR systems that iterate on what the HTTF accomplished.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Improved determination of the 𝛽−‾‾𝜈𝑒 angular correlation coefficient 𝑎 in free neutron decay with the 𝑎⁢SPECT spectrometer

We report on a precise measurement of the electron-antineutrino angular correlation (𝑎 coefficient) in free neutron beta decay from the 𝑎⁢SPECT experiment. The 𝑎 coefficient is inferred from the recoil energy spectrum of the protons which are detected in 4⁢𝜋 by the 𝑎⁢SPECT spectrometer using magnetic adiabatic collimation with an electrostatic filter. Data are presented from a 100-day run at the Institut Laue Langevin in 2013. The sources of systematic errors are considered and included in the final result. We obtain 𝑎=−0.10430⁢(84) which is the most precise measurement of the neutron 𝑎 coefficient to date. From this, the ratio of axial vector to vector coupling constants is derived giving |𝜆|=1.2677⁢(28).

Beck, Marcus↗
DOE OSTI2013

Explaining the Higgs decays at the LHC with an extended electroweak model

We show that the observed enhancement in the diphoton decays of the recently discovered new boson at the LHC, which we assume to be a Higgs boson, can be naturally explained by a new doublet of charged vector bosons from extended electroweak models with SU(3)( )C( )ⓍSU(3)( )L( )ⓍU(1)( ) X symmetry. These models are also rather economical in explaining the measured signal strengths, within the current experimental errors, demanding fewer assumptions and less parameters tuning. Our results show a good agreement between the theoretical expected sensitivity to a 126–125 GeV Higgs boson, and the experimental significance observed in the diphoton channel at the 8 TeV LHC. Effects of an invisible decay channel for the Higgs boson are also taken into account, in order to anticipate a possible confirmation of deficits in the branching ratios into ZZ (*), WW (*), bottom quarks, and tau leptons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Automation of The Guiding Center Expansion

We report on the use of the recently-developed Mathematica package VEST (Vector Einstein Summation Tools) to automatically derive the guiding center transformation. Our Mathematica code employs a recursive procedure to derive the transformation order-by-order. This procedure has several novel features. (1) It is designed to allow the user to easily explore the guiding center transformation’s numerous nonunique forms or representations. (2) The procedure proceeds entirely in cartesian position and velocity coordinates, thereby producing manifestly gyrogauge invariant results; the commonly-used perpendicular unit vector fields e 1 , e 2 are never even introduced. (3) It is easy to apply in the derivation of higher-order contributions to the guiding center transformation without fear of human error. Our code therefore stands as a useful tool for exploring subtle issues related to the physics of toroidal momentum conservation in tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Testing the Accuracy of Data-driven MHD Simulations of Active Region Evolution

Models for the evolution of the solar coronal magnetic field are vital for understanding solar activity, yet the best measurements of the magnetic field lie at the photosphere, necessitating the development of coronal models which are “data-driven” at the photosphere. We present an investigation to determine the feasibility and accuracy of such methods. Our validation framework uses a simulation of active region (AR) formation, modeling the emergence of magnetic flux from the convection zone to the corona, as a ground-truth data set, to supply both the photospheric information and to perform the validation of the data-driven method. We focus our investigation on how the accuracy of the data-driven model depends on the temporal frequency of the driving data. The Helioseismic and Magnetic Imager on NASA’s Solar Dynamics Observatory produces full-disk vector magnetic field measurements at a 12-minute cadence. Using our framework we show that ARs that emerge over 25 hr can be modeled by the data-driving method with only ∼1% error in the free magnetic energy, assuming the photospheric information is specified every 12 minutes. However, for rapidly evolving features, under-sampling of the dynamics at this cadence leads to a strobe effect, generating large electric currents and incorrect coronal morphology and energies. We derive a sampling condition for the driving cadence based on the evolution of these small-scale features, and show that higher-cadence driving can lead to acceptable errors. Future work will investigate the source of errors associated with deriving plasma variables from the photospheric magnetograms as well as other sources of errors, such as reduced resolution, instrument bias, and noise.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

The International Cometary Explorer mission to comet Giacobini-Zinner

The International Cometary Explorer (ICE), scheduled to pass the tail of Comet Giacobini-Zinner on September 11, 1985, was expected to address first-order questions bout the interaction between solar wind and comets. Since ICE was not initially intended for comet studies, it did not have sun-sensitive imaging instruments designed to image the comet nucleus. In effect, ICE was free to pass through the tail of the comet. The ICE spacecraft, a 16-faceted cylindrical drum just over five ft high with a spin axis normal to the ecliptic plane, was designed to encounter the comet at a distance of 0.47 AU from the earth. Scientific instruments on board the spacecraft include: (1) the electron plasma experiment, (2) the vector helium magnetometer, (3) the plasma wave experiment, (4) the radio waves experiment, (5) the plasma ion experiment, (6) the low-energy cosmic ray experiment, and (7) the energetic protons experiment. Targeting error was expected as a result of solar-wind induced plasma tail wagging. Comet interception was planned to be at a distance of 10,000 km from the nucleus.

Von Rosenvinge, T. T.↗
NASA NTRS1988

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1989

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2015

An Upper Bound on Orbital Debris Collision Probability When Only One Object has Position Uncertainty Information

Upper bounds on high speed satellite collision probability, P (sub c), have been investigated. Previous methods assume an individual position error covariance matrix is available for each object. The two matrices being combined into a single, relative position error covariance matrix. Components of the combined error covariance are then varied to obtain a maximum P (sub c). If error covariance information for only one of the two objects was available, either some default shape has been used or nothing could be done. An alternative is presented that uses the known covariance information along with a critical value of the missing covariance to obtain an approximate but useful P (sub c) upper bound. There are various avenues along which an upper bound on the high speed satellite collision probability has been pursued. Typically, for the collision plane representation of the high speed collision probability problem, the predicted miss position in the collision plane is assumed fixed. Then the shape (aspect ratio of ellipse), the size (scaling of standard deviations) or the orientation (rotation of ellipse principal axes) of the combined position error ellipse is varied to obtain a maximum P (sub c). Regardless as to the exact details of the approach, previously presented methods all assume that an individual position error covariance matrix is available for each object and the two are combined into a single, relative position error covariance matrix. This combined position error covariance matrix is then modified according to the chosen scheme to arrive at a maximum P (sub c). But what if error covariance information for one of the two objects is not available? When error covariance information for one of the objects is not available the analyst has commonly defaulted to the situation in which only the relative miss position and velocity are known without any corresponding state error covariance information. The various usual methods of finding a maximum P (sub c) do no good because the analyst defaults to no knowledge of the combined, relative position error covariance matrix. It is reasonable to think, given an assumption of no covariance information, an analyst might still attempt to determine the error covariance matrix that results in an upper bound on the P (sub c). Without some guidance on limits to the shape, size and orientation of the unknown covariance matrix, the limiting case is a degenerate ellipse lying along the relative miss vector in the collision plane. Unless the miss position is exceptionally large or the at-risk object is exceptionally small, this method results in a maximum P (sub c) too large to be of practical use. For example, assuming that the miss distance is equal to the current ISS alert volume along-track (+ or -) distance of 25 kilometers and that the at-risk area has a 70 meter radius. The maximum (degenerate ellipse) P (sub c) is about 0.00136. At 40 kilometers, the maximum P (sub c) would be 0.00085 which is still almost an order of magnitude larger than the ISS maneuver threshold of 0.0001. In fact, a miss distance of almost 340 kilometers is necessary to reduce the maximum P (sub c) associated with this degenerate ellipse to the ISS maneuver threshold value. Such a result is frequently of no practical value to the analyst. Some improvement may be made with respect to this problem by realizing that while the position error covariance matrix of one of the objects (usually the debris object) may not be known the position error covariance matrix of the other object (usually the asset) is almost always available. Making use of the position error covariance information for the one object provides an improvement in finding a maximum P (sub c) which, in some cases, may offer real utility. The equations to be used are presented and their use discussed.

Frisbee, Joseph H., Jr.↗
DOE OSTI2012

A FORMALISM FOR COVARIANT POLARIZED RADIATIVE TRANSPORT BY RAY TRACING

We write down a covariant formalism for polarized radiative transfer appropriate for ray tracing through a turbulent plasma. The polarized radiation field is represented by the polarization tensor (coherency matrix) N{sup {alpha}{beta}} {identical_to} (a{sup {alpha}}{sub k} a*{sup {beta}}{sub k}), where a{sub k} is a Fourier coefficient for the vector potential. Using Maxwell's equations, the Liouville-Vlasov equation, and the WKB approximation, we show that the transport equation in vacuo is k{sup {mu}}{nabla}{sub {mu}} N{sup {alpha}{beta}} = 0. We show that this is equivalent to Broderick and Blandford's formalism based on invariant Stokes parameters and a rotation coefficient, and suggest a modification that may reduce truncation error in some situations. Finally, we write down several alternative approaches to integrating the transfer equation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Design of experiments and data analysis challenges in calibration for forensics applications

Forensic science aims to infer characteristics of source terms using measured observables. Our focus is on statistical design of experiments and data analysis challenges arising in nuclear forensics. More specifically, we focus on inferring aspects of experimental conditions (of a process to produce product Pu oxide powder), such as temperature, nitric acid concentration, and Pu concentration, using measured features of the product Pu oxide powder. The measured features, Y, include trace chemical concentrations and particle morphology such as particle size and shape of the produced Pu oxide power particles. Making inferences about the nature of inputs X that were used to create nuclear materials having particular characteristics, Y, is an inverse problem. Therefore, statistical analysis can be used to identify the best set (or sets) of Xs for a new set of observed responses Y. One can fit a model (or models) such as Υ = f(Χ) + error , for each of the responses, based on a calibration experiment and then “invert” to solve for the best set of Xs for a new set of Ys. This perspectives paper uses archived experimental data to consider aspects of data collection and experiment design for the calibration data to maximize the quality of the predicted Ys in the forward models; that is, we assume that well-estimated forward models are effective in the inverse problem. In addition, we consider how to identify a best solution for the inferred X, and evaluate the quality of the result and its robustness to a variety of initial assumptions, and different correlation structures between the responses. In addition, we also briefly review recent advances in metrology issues related to characterizing particle morphology measurements used in the response vector, Y.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

This paper presents the development of a new exchange–correlation functional from the point of view of machine learning. Using atomization energies of solids and small molecules, we train a linear model for the exchange enhancement factor using a Bayesian approach which allows for the quantification of uncertainties in the predictions. A relevance vector machine is used to automatically select the most relevant terms of the model. We then test this model on atomization energies and also on bulk properties. The average model provides a mean absolute error of only 0.116 eV for the test points of the G2/97 set but a larger 0.314 eV for the test solids. In terms of bulk properties, the prediction for transition metals and monovalent semiconductors has a very low test error. However, as expected, predictions for types of materials not represented in the training set such as ionic solids show much larger errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller–Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.

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

Nonperturbative comparison of clover and highly improved staggered quarks in lattice QCD and the properties of the Φ meson

Here, we compare correlators for pseudoscalar and vector mesons made from valence strange quarks using the clover quark and highly improved staggered quark (HISQ) formalisms in full lattice QCD. We use fully nonperturbative methods to normalise vector and axial vector current operators made from HISQ quarks, clover quarks and from combining HISQ and clover fields. This allows us to test expectations for the renormalisation factors based on perturbative QCD, with implications for the error budget of lattice QCD calculations of the matrix elements of clover-staggered $b$-light weak currents, as well as further HISQ calculations of the hadronic vacuum polarisation. We also compare the approach to the (same) continuum limit in clover and HISQ formalisms for the mass and decay constant of the $\phi$ meson. Our final results for these parameters, using single-meson correlators and neglecting quark-line disconnected diagrams are: $m_{\phi} =$ 1.023(5) GeV and $f_{\phi} = $ 0.238(3) GeV in good agreement with experiment. These results come from calculations in the HISQ formalism using gluon fields that include the effect of $u$, $d$, $s$ and $c$ quarks in the sea with three lattice spacing values and $m_{u/d}$ values going down to the physical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Rodeo Algorithm for Quantum Computing

We present a stochastic quantum computing algorithm that can prepare any eigenvector of a quantum Hamiltonian within a selected energy interval $\ [E-\epsilon, E+\epsilon]$. In order to reduce the spectral weight of all other eigenvectors by a suppression factor δ, the required computational effort scales as $\ O[|\log \delta|/(p \epsilon)]$, where p s the squared overlap of the initial state with the target eigenvector. The method, which we call the rodeo algorithm, uses auxiliary qubits to control the time evolution of the Hamiltonian minus some tunable parameter E . In this manner, we converge to the target eigenvector with exponential accuracy in the number of measurements. In addition to preparing eigenvectors, the method can also compute the full spectrum of the Hamiltonian. We illustrate the performance with several examples. For energy eigenvalue determination with error $\epsilon$, the computational scaling is $\ O[(\log \epsilon)^2/(p \epsilon)]$. For eigenstate preparation, the computational scaling is $\ O(\log \Delta/p)$, where $\Delta$ is the magnitude of the orthogonal component of the residual vector. The speed for eigenstate preparation is exponentially faster than that for phase estimation or adiabatic evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1981

Comparison of PASCAL and FORTRAN for solving problems in the physical sciences

The paper compares PASCAL and FORTRAN for problem solving in the physical sciences, due to requests NASA has received to make PASCAL available on the Numerical Aerodynamic Simulator (scheduled to be operational in 1986). PASCAL disadvantages include the lack of scientific utility procedures equivalent to the IBM scientific subroutine package or the IMSL package which are available in FORTRAN. Advantages include a well-organized, easy to read and maintain writing code, range checking to prevent errors, and a broad selection of data types. It is concluded that FORTRAN may be the better language, although ADA (patterned after PASCAL) may surpass FORTRAN due to its ability to add complex and vector math, and the specify the precision and range of variables.

Watson, V. R.↗