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Results for “Functional expansion”

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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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Recursive formulas for the partial fraction expansion of a rational function with multiple poles.

The coefficients in the partial fraction expansion considered are given by Heaviside's formula. The evaluation of the coefficients involves the differential of a quotient of two polynomials. A simplified approach for the evaluation of the coefficients is discussed. Leibniz rule is applied and a recurrence formula is derived. A coefficient can also be determined from a system of simultaneous equations. Practical methods for the performance of the computational operations involved in both approaches are considered.

Chang, F.-C.↗
DOE OSTI2024

40 Ca transverse response function from coupled-cluster theory

Here, we present calculations of the 40 Ca transverse response function obtained from coupled-cluster theory used in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-next-to leading order in chiral effective field theory with and without Δ degrees of freedom. We first benchmark this approach on the 4 He nucleus and compare both the transverse sum rule and the response function to earlier calculations based on different methods. As expected from the power counting of the chiral expansion of electromagnetic currents and from previous studies, our results retaining only one-body term underestimate the experimental data for 4 He by about 20%. However, when the method is applied to 40 Ca at the same order of the expansion, response functions do not lack strength and agree well with the world electron scattering data. We discuss various sources of theoretical uncertainties and comment on the comparison of our results with the available experiments.

39 ≤ A ≤ 58↗
NASA NTRS1991

The effect of code expanding optimizations on instruction cache design

It is shown that code expanding optimizations have strong and non-intuitive implications on instruction cache design. Three types of code expanding optimizations are studied: instruction placement, function inline expansion, and superscalar optimizations. Overall, instruction placement reduces the miss ratio of small caches. Function inline expansion improves the performance for small cache sizes, but degrades the performance of medium caches. Superscalar optimizations increases the cache size required for a given miss ratio. On the other hand, they also increase the sequentiality of instruction access so that a simple load-forward scheme effectively cancels the negative effects. Overall, it is shown that with load forwarding, the three types of code expanding optimizations jointly improve the performance of small caches and have little effect on large caches.

Chen, William Y.↗
DOE OSTI2025

Untangling Sources of Error in the Density-Functional Many-Body Expansion

The many-body expansion provides a framework for data-driven applications of electronic structure theory, including parametrization of classical force fields and machine learning. In this article, we demonstrate that its use significantly amplifies quadrature grid errors when modern density-functional approximations are employed. Standard grids that work well in conventional density-functional calculations result in runaway error accumulation when used with the many-body expansion. At the same time, delocalization error is also exacerbated, leading to exaggerated estimates of nonadditive n-body interactions. This is illustrated for anion–water clusters using the SCAN, r2SCAN, ωB97X-V and ωB97M-V functionals. By employing dense quadrature grids, the inherent self-interaction error is exposed, which can then be mitigated using a variety of other strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Simulating a Three-Dimensional Flow in Pipes

Numerical method simulates in unsteady, incompressible flow in axisymmetric pipe in three dimensions. Method relies on velocity-vector expansion technique in which each vector function in expansion set is divergence-free and satisfies boundary conditions for viscous flow.

Leonard, A.↗
NASA NTRS1983

Construction of a model of the Venus surface and its use in processing radar observations

An algorithm is described for constructing the model of the Venus surface as an expansion in spherical functions. The relief expansion coefficients were obtained up to the coefficient S sub 99. The surface picture representation is given according to this expansion. The surface model constructed was used for processing radar observations. The use of the surface model allows improved agreement between the design and measured values of radar ranges.

Borodin, V. A.↗
NASA NTRS1992

The F(N) method for the one-angle radiative transfer equation applied to plant canopies

The paper presents a semianalytical solution method, called the F(N) method, for the one-angle radiative transfer equation in slab geometry. The F(N) method is based on two integral equations specifying the intensities exiting the boundaries of the vegetation canopy; the solution is obtained through an expansion in a set of basis functions with expansion coefficients to be determined. The advantage of this method is that it avoids spatial truncation error entirely because it requires discretization only in the angular variable.

Ganapol, B. D.↗
NASA NTRS1982

Expansion series of integral functions occurring in unsteady aerodynamics

Attention is given to two real integral functions which occur in the kernel of singular integral equations for subsonic unsteady lifting surfaces. The arguments k, r, and X of the functions correspond to the reduced frequency, spanwise distance, and modified coordinate in the flow direction, respectively. The value of the parameter nu in the functions depends on geometrical conditions. The considered investigation has the objective to present a series for general values of the nonnegative integer nu in order to compute efficiently the integral functions. The approach makes it possible to avoid any approximation or numerical quadrature.

Ueda, T.↗
NASA NTRS1991

Asymptotic expansions of the kernel functions for line formation with continuous absorption

Asymptotic expressions are obtained for the kernel functions M2(tau, alpha, beta) and K2(tau, alpha, beta) appearing in the theory of line formation with complete redistribution over a Voigt profile with damping parameter a, in the presence of a source of continuous opacity parameterized by beta. For a greater than 0, each coefficient in the asymptotic series is expressed as the product of analytic functions of a and eta. For Doppler broadening, only the leading term can be evaluated analytically.

Hummer, D. G.↗
NASA NTRS1999

Artifacts Introduced in the Point Evaluation of Functions Expanded into a Degree 360 Spherical Harmonic Series

An expansion of a function initially given in 1deg cells was carried out to degree 360 by using 30'cells whose value was initially assigned to be the value of the 1deg cell in which it fell. The evaluation of point values of the function from the degree 360 expansion revealed spurious patterns attributed to the coefficients from degree 181 to 360. Expansion of the original function in 1deg cells to degree 180 showed no problems in the point evaluation. Mean 1deg values computed from both degree 180 to 360 expansions showed close agreement with the original function. The artifacts could be removed if the 30' values were interpolated by spline procedures from adjacent I' cells. These results led to an examination of the gravity anomalies and geoid undulations from EGM96 in areas where I' values were "split up" to form 30'cells. The area considered was 75degS to 85degS, 100degE to 120degE where the split up cells were basically south of 81 degS. A small, latitude related, and possibly spurious effect might be detectable in anomaly variations in the region. These results suggest that point values of a function computed from a high degree expansion may have spurious signals unless the cell size is compatible with the maximum degree of expansion. The spurious signals could be eliminated by using a spline interpolation procedure to obtain the 30'values from the 1deg values.

Rapp, R.↗
NASA NTRS1992

Order reduction of z-transfer functions via multipoint Jordan continued-fraction expansion

The order reduction problem of z-transfer functions is solved by using the multipoint Jordan continued-fraction expansion (MJCFE) technique. An efficient algorithm that does not require the use of complex algebra is presented for obtaining an MJCFE from a stable z-transfer function with expansion points selected from the unit circle and/or the positive real axis of the z-plane. The reduced-order models are exactly the multipoint Pade approximants of the original system and, therefore, they match the (weighted) time-moments of the impulse response and preserve the frequency responses of the system at some characteristic frequencies, such as gain crossover frequency, phase crossover frequency, bandwidth, etc.

Lee, Ying-Chin↗
DOE OSTI2022

CASM — A software package for first-principles based study of multicomponent crystalline solids

CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Aluminum and Molybdenum on the Phase Stability of Iron-Chromium Alloys: A First-Principles Study

The interaction between solute atoms is critical to the thermodynamic behavior of Fe-Cr alloys, but the effects of non-dilute Al and Mo on the Fe-Cr phase stability and vacancy formation energy are not clearly understood. In this study, density functional theory, cluster expansion, and Monte Carlo simulation are used to predict the effects of ternary solute elements on the thermodynamic properties in multicomponent Fe-Cr alloys. The machine learning regression approach is applied to train and construct energy models that accurately describe the complex chemical interactions. The computational outcomes include the prediction of the partial ternary phase diagram, mixing enthalpy, and vacancy formation energy for different compositions. The phase boundary calculation predicts a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from a’ precipitates. The mixing enthalpy calculation shows that Mo may also reduce the Cr solubility in bcc Fe. Additionally, the simulations show that non-dilute Cr decreases the vacancy formation energy in bcc Fe, while adding Al results in a less significant effect. Finally, the results demonstrate important applications of using machine learning energy models to study model or commercial alloys with multicomponent solute species and point defects.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Calculation of stresses and forces between the skin and stiffener in composite panels

A methodology for computing the stresses at the interface between the skin and stiffener in stiffened composite panels is described. The methodology is based on finite-element analyses and on elasticity solution. The finite-element analyses are standard, while the elasticity solution is based on eigenvalue expansions of the stress function. The eigenvalue expansions are assumed to be valid in the local region where the stiffener flange terminates. The local elasticity solution is coupled to the global finite-element analysis using collocation on the boundary of the local region. Accuracy and convergence of the method are discussed and several examples of its utility are presented.

Hyer, M. W.↗