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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗
NASA NTRS2010

Exploring Discretization Error in Simulation-Based Aerodynamic Databases

This work examines the level of discretization error in simulation-based aerodynamic databases and introduces strategies for error control. Simulations are performed using a parallel, multi-level Euler solver on embedded-boundary Cartesian meshes. Discretization errors in user-selected outputs are estimated using the method of adjoint-weighted residuals and we use adaptive mesh refinement to reduce these errors to specified tolerances. Using this framework, we examine the behavior of discretization error throughout a token database computed for a NACA 0012 airfoil consisting of 120 cases. We compare the cost and accuracy of two approaches for aerodynamic database generation. In the first approach, mesh adaptation is used to compute all cases in the database to a prescribed level of accuracy. The second approach conducts all simulations using the same computational mesh without adaptation. We quantitatively assess the error landscape and computational costs in both databases. This investigation highlights sensitivities of the database under a variety of conditions. The presence of transonic shocks or the stiffness in the governing equations near the incompressible limit are shown to dramatically increase discretization error requiring additional mesh resolution to control. Results show that such pathologies lead to error levels that vary by over factor of 40 when using a fixed mesh throughout the database. Alternatively, controlling this sensitivity through mesh adaptation leads to mesh sizes which span two orders of magnitude. We propose strategies to minimize simulation cost in sensitive regions and discuss the role of error-estimation in database quality.

Aftosmis, Michael J.↗
DOE OSTI2023

Numerical discreteness errors in multispecies cosmological N -body simulations

ABSTRACT We present a detailed analysis of numerical discreteness errors in two-species, gravity-only, cosmological simulations using the density power spectrum as a diagnostic probe. In a simple set-up where both species are initialized with the same total matter transfer function, biased growth of power forms on small scales when the solver force resolution is finer than the mean interparticle separation. The artificial bias is more severe when individual density and velocity transfer functions are applied. In particular, significant large-scale offsets in power are measured between simulations with conventional offset grid initial conditions when compared against converged high-resolution results where the force resolution scale is matched to the interparticle separation. These offsets persist even when the cosmology is chosen so that the two particle species have the same mass, indicating that the error is sourced from discreteness in the total matter field as opposed to unequal particle mass. We further investigate two mitigation strategies to address discreteness errors: the frozen potential method and softened interspecies short-range forces. The former evolves particles under the approximately ‘frozen’ total matter potential in linear theory at early times, while the latter filters cross-species gravitational interactions on small scales in low-density regions. By modelling closer to the continuum limit, both mitigation strategies demonstrate considerable reductions in large-scale power spectrum offsets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Solution Irregularity Remediation for Spatial Discretization Error Estimation for S N Transport Solutions

The discrete ordinates linear Boltzmann transport equation is typically solved in its spatially discretized form, incurring spatial discretization error. Quantification of this error for purposes such as adaptive mesh refinement or error analysis requires an a posteriori estimator, which utilizes the numerical solution to the spatially discretized equation to compute an estimate. Because the quality of the numerical solution informs the error estimate, irregularities, present in the true solution for any realistic problem configuration, tend to cause the largest deviation in the error estimate vis-a-vis the true error. In this paper, an analytical partial singular characteristic tracking (pSCT) procedure for reducing the estimator’s error is implemented within our novel residual source estimator for a zeroth-order discontinuous Galerkin scheme, at the additional cost of a single inner iteration. Here, a metric-based evaluation of the pSCT scheme versus the standard residual source estimator is performed over the parameter range of a Method of Manufactured Solutions test suite. The pSCT scheme generates near-ideal accuracy in the estimate in problems where the dominant source of the estimator’s error is the solution irregularity, namely, problems where the true solution is discontinuous and problems where the true solution’s first derivative is discontinuous and the scattering ratio is low. In problems where the scattering ratio is high and the true solution is discontinuous in the first derivative, the error in the scattering source, which is not converged by the pSCT scheme, is greater than the error incurred due to the irregularity. Ultimately, a pSCT scheme is judged to be useful for error estimation in problems where the computational cost of the scheme is justified. In the presence of many irregularities, such a scheme may be intractable for general use, but in benchmarks, as an analytical tool, or in problems that have nondissipative discontinuities, the scheme may prove invaluable.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Discretization Error Estimation and Control for Farfield Acoustic Signatures

We investigate the utility of adjoint-based error estimates for sonic boom farfield simulations governed by solutions of the augmented Burgers’ equation. Solution of this nonlinear system uses operator splitting with a second-order finite volume discretization in space and second-order Runge-Kutta time marching, while the absorption and molecular relaxation are solved using second-order central differencing. The discretization error in selected ground sonic boom cost functionals is estimated using the method of adjoint-weighted residuals. Key elements of the implementation process are emphasized with details provided on the practical aspects as appliedto the sonic boom farfield propagation. We establish the accuracy of the adjoint solutions usingcomplex step and finite difference approaches, and examine the accuracy of the error estimates using analytical N-wave solutions. We then apply it to a pressure waveform corresponding to the X-59 research aircraft. The investigations demonstrate that the method of adjoint-weighted residuals accurately predicts the level of discretization error present in sonic boom farfield simulations while offering insight into which features of the near field signal are the primary drivers of ground noise metrics. The numerical results indicate that at sampling frequencies as low as50kHz, discretization error in the propagation is under 0.01 dB[A] for realistically complex examples.

CST↗
NASA NTRS1995

Analysis of discretization errors in LES

All numerical simulations of turbulence (DNS or LES) involve some discretization errors. The integrity of such simulations therefore depend on our ability to quantify and control such errors. In the classical literature on analysis of errors in partial differential equations, one typically studies simple linear equations (such as the wave equation or Laplace's equation). The qualitative insight gained from studying such simple situations is then used to design numerical methods for more complex problems such as the Navier-Stokes equations. Though such an approach may seem reasonable as a first approximation, it should be recognized that strongly nonlinear problems, such as turbulence, have a feature that is absent in linear problems. This feature is the simultaneous presence of a continuum of space and time scales. Thus, in an analysis of errors in the one dimensional wave equation, one may, without loss of generality, rescale the equations so that the dependent variable is always of order unity. This is not possible in the turbulence problem since the amplitudes of the Fourier modes of the velocity field have a continuous distribution. The objective of the present research is to provide some quantitative measures of numerical errors in such situations. Though the focus of this work is LES, the methods introduced here can be just as easily applied to DNS. Errors due to discretization of the time-variable are neglected for the purpose of this analysis.

Ghosal, Sandip↗
NASA NTRSDate not supplied

Goal-Oriented Discretization Error Control in Coupled Nearfield-Farfield Low-Boom Simulations

The method of adjoint weighted residuals is used to determine the level of discretization error in loudness predictions of sonic booms on the ground. We analyze the standard nearfied-farfield domain decomposition approach. In the nearfield domain, the three-dimensional Euler equations are solved to obtain a pressure signature generated by the aircraft. In the farfield, this waveform is propagated through the atmosphere to the ground by solving the augmented Burgers’ equation. Loudness is characterized using weighted sound-exposure-level metrics. We formulate discretization error estimates for the ground signature and loudness metrics for this one-way coupled system. Although the nearfield solution is independent of the farfield, the adjoint formulation for the coupled system provides feedback from the farfield to identify high-error regions in the nearfield. The results demonstrate that the discrete adjoint implementation is asymptotically consistent and provides reliable error estimates. Furthermore, we show how the error can be controlled through adaptive refinement of the nearfield mesh. The approach is evaluated on two- and three-dimensional problems, including the X-59 flight demonstration aircraft.

CST↗
DOE OSTI2020

High Order Implicit Residual-Based Spatial Discretization Error Estimation for S N Neutron Transport

This work demonstrates our novel residual source spatial discretization error estimator (LeR/TEAD) for a DGFEM-1 discretization and assesses it along with two contemporary estimators, Ragusa and Wang's h -refinement estimator (RW) and Duo, Azmy, and Zikatanov's explicit residual-based estimator (DAZ), on a suite of Method of Manufactured Solutions (MMS) 2D problems and three realistic problem geometries. LeR/TE-AD is attractive because it directly estimates the local error in the angular flux, as opposed to a mere indicator of the error's behavior, on the same mesh and method order as the original numerical solution, thus typically being less computationally intensive than a refinement-based method. On the MMS suite, LeR/TE-AD consistently displayed a reduced performance versus its DGFEM-0 results in terms of accuracy and precision metrics, though it was not typically grossly inaccurate. This is attributed to the irregularities in the true solution across singular characteristics limiting the local accuracy of the numerical flux solution, leading to poor derivative approximations used in the residual approximations. The error transport problem then spreads the error in the residual to nearby cells, causing a greater degree of imprecision that did not afflict DAZ or RW. In testing the estimators on realistic problem geometries, however, LeR/TE-AD fared better. In practice, the true error is much larger in non-idealized geometries like in MMS, and a superlinear true solution means that RW and DAZ are not beneficially biased for DGFEM-1 error estimation. LeR/TE-AD was typically first or second in accuracy, primarily competing with RW, but the latter usually consumed 2-4 times the computational time as LeR/TE-AD, and requires a solution with four times as many unknowns. Furthermore, RW and LeR/TE-AD can be used to compute direct estimates of the error in any quantity of interest that is based on the angular ux solution, such as the fission rate density in a fuel pin, whereas DAZ requires a heuristic extension due to its norm-based nature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 2: A semi-discrete error analysis framework for assessing coupling schemes

Abstract. Part 1 (Wan et al., 2024) of this study discusses the motivation and empirical evaluation of a revision to the aerosol-related numerical process coupling in the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) to address the previously reported issue of strong sensitivity of the simulated dust aerosol lifetime and dry removal rate to the model's vertical resolution. This paper complements that empirical justification of the revised scheme with a mathematical justification leveraging a semi-discrete analysis framework for assessing the splitting error of process coupling methods. The framework distinguishes the error due to numerical splitting from the error due to the time integration method(s) used for each individual process. Such a distinction results in a framework that provides an intuitive understanding of the causes of the splitting error. The application of this framework to the dust life cycle in EAMv1 confirms (i) that the original EAMv1 scheme artificially strengthens the effect of dry removal processes and (ii) that the revised splitting reduces that artificial strengthening. While the error analysis framework is presented in the context of the dust life cycle in EAMv1, the framework can be broadly leveraged to evaluate process coupling schemes, both in other physical problems and for any number of processes. This framework will be particularly powerful when the various process implementations support a variety of time integration approaches. Whereas traditional local truncation error approaches require separate consideration of each combination of time integration methods, this framework enables evaluation of coupling schemes independent of particular time integration approaches for each process while still allowing for the incorporation of these specific time integration errors if so desired. The framework also explains how the splitting error terms result from (i) the integration of individual processes in isolation from other processes and (ii) the choices of input state and time step size for the isolated integration of processes. Such a perspective has the potential for the rapid development of alternative coupling approaches that utilize knowledge both about the desired accuracy and about the computational costs of individual processes.

58 GEOSCIENCES↗
NASA NTRS1977

Differential altimetry for satellite orbit determination

Differential altimetry is concerned with the employment of differenced satellite altimeter measurements at orbit ground trace intersections. The employment of this procedure makes it possible to eliminate two of the major error sources found in direct altimetry. Previous applications have not included the appropriate dynamic constraints required to account for correlations due to satellite orbit motion. A description is given of an investigation in which these correlations are included. The methodology produced is consistent with the dynamic environment. The regional or local limitations of previous approaches are overcome by extending the technique to the global scale. Attention is given to the description of the data type, the geometric topography height, altimeter errors, discretization errors, an approximate orbit determination problem, and a comparison of differenced altimeter measurements for retrograde and prograde orbits.

Hagar, H., Jr.↗
DOE OSTI2023

Linearization errors in discrete goal-oriented error estimation

This paper is concerned with goal-oriented a posteriori error estimation for nonlinear functionals in the context of nonlinear variational problems solved with continuous Galerkin finite element discretizations. A two-level, or discrete, adjoint-based approach for error estimation is considered. The traditional method to derive an error estimate in this context requires linearizing both the nonlinear variational form and the nonlinear functional of interest which introduces linearization errors into the error estimate. In this paper, we investigate these linearization errors. In particular, we develop a novel discrete goal-oriented error estimate that accounts for traditionally neglected nonlinear terms at the expense of greater computational cost. We demonstrate how this error estimate can be used to drive mesh adaptivity. Here, we show that accounting for linearization errors in the error estimate can improve its effectivity for several nonlinear model problems and quantities of interest. We also demonstrate that an adaptive strategy based on the newly proposed estimate can lead to more accurate approximations of the nonlinear functional with fewer degrees of freedom when compared to uniform refinement and traditional adjoint-based approaches.

42 ENGINEERING↗
NASA NTRS2010

Accuracy Analysis for Finite-Volume Discretization Schemes on Irregular Grids

A new computational analysis tool, downscaling test, is introduced and applied for studying the convergence rates of truncation and discretization errors of nite-volume discretization schemes on general irregular (e.g., unstructured) grids. The study shows that the design-order convergence of discretization errors can be achieved even when truncation errors exhibit a lower-order convergence or, in some cases, do not converge at all. The downscaling test is a general, efficient, accurate, and practical tool, enabling straightforward extension of verification and validation to general unstructured grid formulations. It also allows separate analysis of the interior, boundaries, and singularities that could be useful even in structured-grid settings. There are several new findings arising from the use of the downscaling test analysis. It is shown that the discretization accuracy of a common node-centered nite-volume scheme, known to be second-order accurate for inviscid equations on triangular grids, degenerates to first order for mixed grids. Alternative node-centered schemes are presented and demonstrated to provide second and third order accuracies on general mixed grids. The local accuracy deterioration at intersections of tangency and in flow/outflow boundaries is demonstrated using the DS tests tailored to examining the local behavior of the boundary conditions. The discretization-error order reduction within inviscid stagnation regions is demonstrated. The accuracy deterioration is local, affecting mainly the velocity components, but applies to any order scheme.

Diskin, Boris↗
NASA NTRS1989

Control of the errors of discretization and idealization in finite element analysis

Understanding of the basic principles which control errors of discretization in finite element analysis has increased very substantially since 1980. The main milestones were: (1) development of the theoretical basis of p-extensions (1981); (2) understanding of the proper interplay between mesh design and assignment of polynomial degree to elements. Practical realization of exponential convergence rates, independently of the smoothness of the exact solution (1984); and (3) industrial experience with the new finite element technology known as the p- or hp-version of the finite element method: General Dynamics reported thirty- to forty-fold savings in terms of human time and large savings in computer time (1986). Lockheed reported favorably on their evaluation of error estimation and quality control capabilities of the p-version in industrial settings (1987). The gains in our understanding of how to control the errors of discretization represent only half of the control necessary to ensure that a numerical model is in fact an accurate representation of the corresponding physical system. Control of the errors of idealization is equally important. A brief overview of the main ideas of how to ensure the quality and reliability of mathematical models of structural systems is presented.

Szabo, Barna A.↗
NASA NTRS2010

Comparison of Node-Centered and Cell-Centered Unstructured Finite-Volume Discretizations: Inviscid Fluxes

Cell-centered and node-centered approaches have been compared for unstructured finite-volume discretization of inviscid fluxes. The grids range from regular grids to irregular grids, including mixed-element grids and grids with random perturbations of nodes. Accuracy, complexity, and convergence rates of defect-correction iterations are studied for eight nominally second-order accurate schemes: two node-centered schemes with weighted and unweighted least-squares (LSQ) methods for gradient reconstruction and six cell-centered schemes two node-averaging with and without clipping and four schemes that employ different stencils for LSQ gradient reconstruction. The cell-centered nearest-neighbor (CC-NN) scheme has the lowest complexity; a version of the scheme that involves smart augmentation of the LSQ stencil (CC-SA) has only marginal complexity increase. All other schemes have larger complexity; complexity of node-centered (NC) schemes are somewhat lower than complexity of cell-centered node-averaging (CC-NA) and full-augmentation (CC-FA) schemes. On highly anisotropic grids typical of those encountered in grid adaptation, discretization errors of five of the six cell-centered schemes converge with second order on all tested grids; the CC-NA scheme with clipping degrades solution accuracy to first order. The NC schemes converge with second order on regular and/or triangular grids and with first order on perturbed quadrilaterals and mixed-element grids. All schemes may produce large relative errors in gradient reconstruction on grids with perturbed nodes. Defect-correction iterations for schemes employing weighted least-square gradient reconstruction diverge on perturbed stretched grids. Overall, the CC-NN and CC-SA schemes offer the best options of the lowest complexity and secondorder discretization errors. On anisotropic grids over a curved body typical of turbulent flow simulations, the discretization errors converge with second order and are small for the CC-NN, CC-SA, and CC-FA schemes on all grids and for NC schemes on triangular grids; the discretization errors of the CC-NA scheme without clipping do not converge on irregular grids. Accurate gradient reconstruction can be achieved by introducing a local approximate mapping; without approximate mapping, only the NC scheme with weighted LSQ method provides accurate gradients. Defect correction iterations for the CC-NA scheme without clipping diverge; for the NC scheme with weighted LSQ method, the iterations either diverge or converge very slowly. The best option in curved geometries is the CC-SA scheme that offers low complexity, second-order discretization errors, and fast convergence.

Diskin, Boris↗