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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional
Accounting for parametric uncertainty in models is essential for quantifying the models’ predictive ability. Recently, approaches have been introduced to estimate parametric uncertainty in kinetic models while accounting for correlations among energy parameters. However, correlations have been estimated indirectly and correlations in entropies have not been accounted for. For surface-catalyzed microkinetic models of >C2 (more than two carbon-containing) molecules, which consist of thousands of reaction steps and intermediate surface species, first-principles density functional theory (DFT) is costly, and thus, estimation of thermochemistry and reaction barriers requires surrogate methods of DFT, such as group additivity and Brønsted–Evans–Polanyi relationships, respectively. For such parametrization, model uncertainty is unclear. This work develops a framework to overcome these gaps using group additivity and a single DFT functional. We estimate correlations in parameters of kinetic models and quantify uncertainty for thermochemistry, reaction barriers, reaction paths, and ultimately reaction rates, accounting also for the contribution of entropic uncertainty. Furthermore, the approach is illustrated on propane combustion and ethane oxidative dehydrogenation reactions.
mBEEF: An accurate semi-local Bayesian error estimation density functional
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Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations
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Derivative-Free Optimization of Expensive Functions with Computational Error Using Weighted Regression
Abstract not provided
Function Implementations for: Error metrics for partially coherent wavefields
This dataset contains a python/pytorch implementation of the square-root fidelity, partially coherent mean squared error, and partially coherent fourier ring correlation, as defined in the paper Error metrics for partially coherent wavefields. (2022-02-08)
Performance of a finite phase state bit-synchronization loop with and without sequential filters
A discrete phase state bit-synchronization loop is proposed for synchronization and detection of a binary nonreturn-to-zero (NRZ) process. The general loop model is developed for 11 and 17 phase states with optional sequential loop filter. Loop performance is considered in terms of the phase error density function, rms phase error, and mean time to bit slippage. It is shown that satisfactory loop performance can be achieved at -3 dB SNR through use of sequential loop filters.
Anisotropic Goal-Based Mesh Adaptation Metric Clarification and Development
Adaptive unstructured mesh techniques have a limited, but growing impact on production analysis workflows to control discretization error for reliable simulation results. Multiple independent implementations of flow solvers, anisotropic metric construction methods, and anisotropic mesh adaptation mechanics have matured. Goal-based metrics target estimated error in output functions, such as lift and drag, through the guidance of an adjoint solution. A unification of goal-based anisotropic metrics is presented for steady viscous flows, which is an active area of research. These goal-based metrics drive robust and efficient anisotropic mesh adaptation for the calculation of output functions. The super-convergent functional output error behavior of stabilized finite-element methods is exploited without a formal proof, and evidence of super-convergence is shown in numerical experiments. Mesh adapted drag and lift outputs for two simple bodies in compressible viscous flow show convergence of error to less than a single drag count. Asymptotic behavior established for relatively coarse meshes shows the efficiency of this goal-based metric when compared to solution interpolation error control and expert-guided meshing. Anisotropic mesh adaptation techniques are applied to a transport aircraft in a high-lift configuration where variation between approaches decreases with mesh refinement, but asymptotic behavior is not observed with available resources.
Unconventional Error Cancellation Explains the Success of Hartree–Fock Density Functional Theory for Barrier Heights
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally efficient semilocal approximations for the exchange-correlation energy. The accuracy of a semilocal density functional approximation is strongly boosted for reaction barrier heights by evaluating that approximation non-self-consistently on Hartree–Fock electron densities, which has been known for ~30 years. Here, the conventional explanation is that the Hartree–Fock theory yields the more accurate density. This work presents a benchmark Kohn–Sham inversion of accurate coupled-cluster densities for the reaction H 2 + F → HHF → H + HF and finds a strong, understandable cancellation between positive (excessively overcorrected) density-driven and large negative functional-driven errors (expected from stretched radical bonds in the transition state) within this Hartree–Fock density functional theory. This confirms earlier conclusions (Kaplan, A. D., et al. J. Chem. Theory Comput. 2023, 19, 532–543) based on 76 barrier heights and three less reliable, but less expensive, fully nonlocal density functional proxies for the exact density.
Putting error bars on density functional theory dataset
This dataset contains submission files and raw output files from high-throughput DFT simulations to analyze the systemic errors in lattice constant, bulk moduli and formation energy predictions for a range of binary and ternary oxides using four exchange correlation functionals (LDA, PBE, PBEsol and vdW-DF-C09). This data was then used as the basis for employing materials informatics methods to predict the expected errors in the lattice constants of the studied compounds. Predicted errors were also used to better the DFT-predicted lattice parameters. Our results emphasize the link between the computed errors and the electron density and hybridization errors of a functional. In essence, these results provide “error bars” for choosing a functional for the creation of high-accuracy, high-throughput datasets as well as avenues for the development of XC functionals with enhanced performance, thereby enabling the accelerated discovery and design of new materials.
Computerized Design and Generation of Low-noise Helical Gears with Modified Surface Topology
An approach for design and generation of low-noise helical gears with localized bearing contact is proposed. The approach is applied to double circular arc helical gears and modified involute helical gears. The reduction of noise and vibration is achieved by application of a predesigned parabolic function of transmission errors that is able to absorb a discontinuous linear function of transmission errors caused by misalignment. The localization of the bearing contact is achieved by the mismatch of pinion-gear tooth surfaces. Computerized simulation of meshing and contact of the designed gears demonstrated that the proposed approach will produce a pair of gears that has a parabolic transmission error function even when misalignment is present. Numerical examples for illustration of the developed approach are given.
Techniques and errors in measuring cross- correlation and cross-spectral density functions
Techniques and errors in measuring cross spectral density and cross correlation functions of stationary dynamic pressure data
Monopulse receiver
A time division multiplexing and a quadraphase combining dual channel system were analyzed, designed, and tested. Analyses performed include the following: (1) boresight error as a function of the error channel bandwidth; (2) error channel interference with the sum channel functions; (3) threshold performance; and (4) error channel crosstalk, linearity, and drift as a function of signal level, Doppler, and environment. Test results indicate that the time division multiplexing system meets the design goals of the program. However, careful selection and alignment of all gain controlled amplifiers are required along with temperature compensation of the angle channel gain. The quadraphase system crosstalk performance is comparatively poor (-15 dB) with respect to the -30 dB requirements and this consequently affects gain tracking performance. Gain tracking was found to be + or - 20 percent rather than the + or - 5 percent specification. Data for the two systems is compared and recommendations are presented.
Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation functionals for Kohn-Sham density functional theory. Despite this, the use of methods that explicitly remove SIE from approximate density functionals is scarce in the literature due to their relatively high computational cost and lack of consistent improvement over standard modern functionals. Here, we assess the performance of a novel approach recently proposed by Pederson, Ruzsinszky, and Perdew for performing self-interaction free calculations in density functional theory based on Fermi-orbitals. To this end, we employ test sets consisting of reaction energies that are considered particularly sensitive to SIE. We found that the parameter-free Fermi-Löwdin orbital self-interaction correction method combined with standard local spin density approximation (LSDA) and Perdew-Burke-Ernzerhof (PBE) functionals gives a much better estimate of reaction energies compared to their parent LSDA and PBE functionals for most of the reactions in these two sets. They also perform on par with the global PBE0 and range-separated LC-ωPBE hybrids, which partially eliminate the SIE by including Hartree-Fock exchange. This shows the potential of the Fermi-Löwdin orbital self-interaction corrected (FLOSIC) method for practical density functional calculations without SIE.
Automated measurement of the bit-error rate as a function of signal-to-noise ratio for microwave communications systems
The performance of microwave systems and components for digital data transmission can be characterized by a plot of the bit-error rate as a function of the signal to noise ratio (or E sub b/E sub o). Methods for the efficient automated measurement of bit-error rates and signal-to-noise ratios, developed at NASA Lewis Research Center, are described. Noise measurement considerations and time requirements for measurement accuracy, as well as computer control and data processing methods, are discussed.
Computerized Design and Generation of Low-Noise Gears with Localized Bearing Contact
The results of research projects directed at the reduction of noise caused by misalignment of the following gear drives: double-circular arc helical gears, modified involute helical gears, face-milled spiral bevel gears, and face-milled formate cut hypoid gears are presented. Misalignment in these types of gear drives causes periodic, almost linear discontinuous functions of transmission errors. The period of such functions is the cycle of meshing when one pair of teeth is changed for the next. Due to the discontinuity of such functions of transmission errors high vibration and noise are inevitable. A predesigned parabolic function of transmission errors that is able to absorb linear discontinuous functions of transmission errors and change the resulting function of transmission errors into a continuous one is proposed. The proposed idea was successfully tested using spiral bevel gears and the noise was reduced a substantial amount in comparison with the existing design. The idea of a predesigned parabolic function is applied for the reduction of noise of helical and hypoid gears. The effectiveness of the proposed approach has been investigated by developed TCA (tooth contact analysis) programs. The bearing contact for the mentioned gears is localized. Conditions that avoid edge contact for the gear drives have been determined. Manufacturing of helical gears with new topology by hobs and grinding worms has been investigated.
Error latency estimation using functional fault modeling
A complete modeling of faults at gate level for a fault tolerant computer is both infeasible and uneconomical. Functional fault modeling is an approach where units are characterized at an intermediate level and then combined to determine fault behavior. The applicability of functional fault modeling to the FTMP is studied. Using this model a forecast of error latency is made for some functional blocks. This approach is useful in representing larger sections of the hardware and aids in uncovering system level deficiencies.
A Comparison of the Accuracy of Different Functionals
The errors in the computed geometries, zero-point energies, and atomization energies of molecules containing only first and second row atoms are compared for several levels of theory, including Hartree-Fock, second-order Moller-Plesset perturbation theory (MP2), and density functional theory (DFT) using five different functionals, including two hybrid functionals. The 6-31G* and 6-311+G(3df,2p) basis set are used. Overall, the B3LYP hybrid functional yields the best results.