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NASA NTRS2011

Numerical Dissipation and Wrong Propagation Speed of Discontinuities for Stiff Source Terms

In compressible turbulent combustion/nonequilibrium flows, the constructions of numerical schemes for (a) stable and accurate simulation of turbulence with strong shocks, and (b) obtaining correct propagation speed of discontinuities for stiff reacting terms on coarse grids share one important ingredient - minimization of numerical dissipation while maintaining numerical stability. Here coarse grids means standard mesh density requirement for accurate simulation of typical non-reacting flows. This dual requirement to achieve both numerical stability and accuracy with zero or minimal use of numerical dissipation is most often conflicting for existing schemes that were designed for non-reacting flows. The goal of this paper is to relate numerical dissipations that are inherited in a selected set of high order shock-capturing schemes with the onset of wrong propagation speed of discontinuities for two representative stiff detonation wave problems.

Yee, H. C.↗

NASA NTRS2012

Numerical Dissipation and Wrong Propagation Speed of Discontinuities for Stiff Source Terms

In compressible turbulent combustion/nonequilibrium flows, the constructions of numerical schemes for (a) stable and accurate simulation of turbulence with strong shocks, and (b) obtaining correct propagation speed of discontinuities for stiff reacting terms on coarse grids share one important ingredient - minimization of numerical dissipation while maintaining numerical stability. Here coarse grids means standard mesh density requirement for accurate simulation of typical non-reacting flows. This dual requirement to achieve both numerical stability and accuracy with zero or minimal use of numerical dissipation is most often conflicting for existing schemes that were designed for non-reacting flows. The goal of this paper is to relate numerical dissipations that are inherited in a selected set of high order shock-capturing schemes with the onset of wrong propagation speed of discontinuities as a function of stiffness of the source term and the grid spacing.

Yee, H. C.↗

DOE OSTI2024

Sequential formulation of all‐way coupled finite strain thermoporomechanics for largely deformable gas hydrate deposits

We develop a numerically stable sequential formulation of thermoporomechanics for largely deformable gas hydrate deposits, extended from the fixed stress split of infinitesimal transformation. Constitutive equations are based on the total Lagrangian approach for both flow and geomechanics, including dynamic full tensor permeability and thermal conductivity updated from the deformation gradient. For space discretization, we take the cell-centered finite volume and node-based finite element method for flow and geomechanics, respectively. Then, we propose a sequential implicit method for all-way coupled thermoporomechanics, where the nonisothermal multiphase flow problem of gas hydrates is solved implicitly first and then the geomechanics problem is solved implicitly at the next step. During solution of the flow problem, we fix the rate of first Pioal total stress for numerical stability as well as apply porosity correction and entropy correction to account for geomechanical effects. We test numerical examples where flow and geomechanics parameters are based on deep oceanic gas hydrate deposits. When applying depressurization, even though the results between the infinitesimal transformation and finite strain geomechanics are similar in the early stages due to small deformation, we find differences between them in the late times as deformation becomes large. Accordingly, permeability and thermal conductivity tensors become nonisotropic full tensors although they are initially isotropic. Furthermore, we identify numerical stability of the developed sequential method from the test cases that exhibit the highly complex coupled gas hydrate systems with large deformation. Thus, the proposed sequential formulation can be applied in largely deformable gas hydrate systems.

42 ENGINEERING↗

DOE OSTI2015

Dynamics of gauge field inflation

We analyze the existence and stability of dynamical attractor solutions for cosmological inflation driven by the coupling between fermions and a gauge field. Assuming a spatially homogeneous and isotropic gauge field and fermion current, the interacting fermion equation of motion reduces to that of a free fermion up to a phase shift. Consistency of the model is ensured via the Stückelberg mechanism. We prove the existence of exactly one stable solution, and demonstrate the stability numerically. Inflation arises without fine tuning, and does not require postulating any effective potential or non-standard coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1972

On the stability of numerical integration routines.

Numerical integration methods for the solution of initial value problems for ordinary vector differential equations may be modelled as discrete time feedback systems. The stability criteria discovered in modern control theory are applied to these systems and criteria involving the routine, the step size and the differential equation are derived. Linear multistep, Runge-Kutta, and predictor-corrector methods are all investigated.

Glover, K.↗

NASA NTRS1973

On the stability of numerical integration routines for ordinary differential equations.

Glover, K.↗

NASA NTRS2001

Stable and verifiable state estimation methods and systems with spacecraft applications

The stability of a recursive estimator process (e.g., a Kalman filter is assured for long time periods by periodically resetting an error covariance P(t.sub.n) of the system to a predetermined reset value P.sub.r. The recursive process is thus repetitively forced to start from a selected covariance and continue for a time period that is short compared to the system's total operational time period. The time period in which the process must maintain its numerical stability is significantly reduced as is the demand on the system's numerical stability. The process stability for an extended operational time period T.sub.o is verified by performing the resetting step at the end of at least one reset time period T.sub.r whose duration is less than the operational time period T.sub.o and then confirming stability of the process over the reset time period T.sub.r. Because the recursive process starts from a selected covariance at the beginning of each reset time period T.sub.r, confirming stability of the process over at least one reset time period substantially confirms stability over the longer operational time period T.sub.o.

Li, Rongsheng↗

DOE OSTI2015

Imaginary time density-density correlations for two-dimensional electron gases at high density

We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A discontinuous Galerkin spectral element method for compressible reacting flows

High-order methods have recently been shown to be an effective tool for high-fidelity flow computations like direct numerical simulations and large-eddy simulations because of their strong balance between accuracy and computational cost. In this work, a high-order discontinuous Galerkin spectral element method (DGSEM) is developed to solve the chemically reacting Navier-Stokes equations. To handle the disparate length and time scales associated with these equations, we develop a novel method which combines the spectral accuracy of the SEM with the flexibility of the DG approach. The framework, implemented in the spectral element code Nek5000, is well suited to capture turbulence in smooth regions of the flow, while maintaining numerical stability in the presence of shocks. An entropy-residual based artificial viscosity is added to smooth shocked regions of flow, and a positivity-preserving limiter is implemented to suppress non-physical oscillations. These enhancements support the numerical stability of the hydrodynamic sub-step, which is decoupled from the chemistry integration through a second-order operator splitting method. Here, a series of smooth and discontinuous validation cases are presented in increasing physical and computational complexity for both inviscid and viscous flows. In particular, simulations of canonical one-dimensional and two-dimensional detonations are performed, and the high-order numerical results are validated against available literature data. Additional validation studies are carried out for classical three-dimensional numerical simulations of incompressible and compressible turbulent flows.

Compressible reacting flows↗

NASA NTRS1986

Multiply scaled constrained nonlinear equation solvers

To improve the numerical stability of nonlinear equation solvers, a partitioned multiply scaled constraint scheme is developed. This scheme enables hierarchical levels of control for nonlinear equation solvers. To complement the procedure, partitioned convergence checks are established along with self-adaptive partitioning schemes. Overall, such procedures greatly enhance the numerical stability of the original solvers. To demonstrate and motivate the development of the scheme, the problem of nonlinear heat conduction is considered. In this context the main emphasis is given to successive substitution-type schemes. To verify the improved numerical characteristics associated with partitioned multiply scaled solvers, results are presented for several benchmark examples.

Padovan, Joe↗

NASA NTRS2017

Comparison of Factorization-Based Filtering for Landing Navigation

This paper develops and analyzes methods for fusing inertial navigation data with external data, such as data obtained from an altimeter and a star camera. The particular filtering techniques are based upon factorized forms of the Kalman filter, specifically the UDU and Cholesky factorizations. The factorized Kalman filters are utilized to ensure numerical stability of the navigation solution. Simulations are carried out to compare the performance of the different approaches along a lunar descent trajectory using inertial and external data sources. It is found that the factorized forms improve upon conventional filtering techniques in terms of ensuring numerical stability for the investigated landing navigation scenario.

McCabe, James S.↗

DOE OSTI2022

Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r 2 SCAN + rVV 10

SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r 2 SCAN functional was devised as a revised form of SCAN with improved numerical stability. In this work, we refit the rVV10 functional to optimize the r 2 SCAN+rVV10 vdW density functional and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that r 2 SCAN+rVV10 outperforms its predecessor SCAN+rVV10 in both efficiency (numerical stability) and accuracy. This good performance is also found in lattice-constant predictions. In comparison with benchmark results from higher-level theories or experiments, r 2 SCAN+rVV10 yields excellent interlayer binding energies and phonon dispersions for layered materials.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Mixed Arlequin method for multiscale poromechanics problems: Mixed Arlequin method for multiscale poromechanics problems

An Arlequin poromechanics model is introduced to simulate the hydro-mechanical coupling effects of fluid-infiltrated porous media across different spatial scales within a concurrent computational framework. A two-field poromechanics problem is first recast as the twofold saddle point of an incremental energy functional. We then introduce Lagrange multipliers and compatibility energy functionals to enforce the weak compatibility of hydro-mechanical responses in the overlapped domain. Here, to examine the numerical stability of this hydro-mechanical Arlequin model, we derive a necessary condition for stability, the twofold inf–sup condition for multi-field problems, and establish a modified inf–sup test formulated in the product space of the solution field. We verify the implementation of the Arlequin poromechanics model through benchmark problems covering the entire range of drainage conditions. Finally, through these numerical examples, we demonstrate the performance, robustness, and numerical stability of the Arlequin poromechanics model.

42 ENGINEERING↗

NASA NTRS1988

A Strassen-Newton algorithm for high-speed parallelizable matrix inversion

Techniques are described for computing matrix inverses by algorithms that are highly suited to massively parallel computation. The techniques are based on an algorithm suggested by Strassen (1969). Variations of this scheme use matrix Newton iterations and other methods to improve the numerical stability while at the same time preserving a very high level of parallelism. One-processor Cray-2 implementations of these schemes range from one that is up to 55 percent faster than a conventional library routine to one that is slower than a library routine but achieves excellent numerical stability. The problem of computing the solution to a single set of linear equations is discussed, and it is shown that this problem can also be solved efficiently using these techniques.

Bailey, David H.↗

NASA NTRS1976

Oscillations and stability of numerical solutions of the heat conduction equation

The mathematical model and results of numerical solutions are given for the one dimensional problem when the linear equations are written in a rectangular coordinate system. All the computations are easily realizable for two and three dimensional problems when the equations are written in any coordinate system. Explicit and implicit schemes are shown in tabular form for stability and oscillations criteria; the initial temperature distribution is considered uniform.

Kozdoba, L. A.↗

DOE OSTI2026

A fast and robust computational modeling approach for density and shape predictions in powder metallurgy hot isostatic pressing

Powder metallurgy hot isostatic pressing (PM-HIP) is an advanced manufacturing process that produces near-net-shape parts with high material utilization and uniform microstructures. PM-HIP is frequently used for producing small-scale parts with complicated geometries and is potentially economical for producing large-scale parts. However, excessive post-HIP shape distortions can reduce its effectiveness and economic advantage, especially for larger parts. A PM-HIP computational model can predict and help mitigate these distortions. However, due to complex deformation mechanisms and thermo-mechanical coupling present in PM-HIP processes, these non-linear computational models sometimes become numerically unstable. The numerical instabilities in these models can lead to very slow convergence or no convergence at all, which often translates to slow and unreliable models. These limitations are more pronounced in large models with complicated geometries. Hence, in this work, an alternative modeling approach is presented that improves numerical stability and computational performance. The presented approach achieves these improvements through approximating the fully coupled thermo-mechanical PM-HIP model as a decoupled model and adding inertial damping to the model’s mechanical part. In conclusion, a comparison with the fully coupled model indicated a slight dip in prediction accuracy (<5% error) but significant improvements in numerical stability (>20 times larger time step size) and computational performance (5-10 times speed-up with less computational resource usage) when using the presented approach.

Hot isostatic pressing↗

DOE OSTI2020

Mixed-precision iterative refinement using tensor cores on GPUs to accelerate solution of linear systems

Double-precision floating-point arithmetic (FP64) has been the de facto standard for engineering and scientific simulations for several decades. Problem complexity and the sheer volume of data coming from various instruments and sensors motivate researchers to mix and match various approaches to optimize compute resources, including different levels of floating-point precision. In recent years, machine learning has motivated hardware support for half-precision floating-point arithmetic. A primary challenge in high-performance computing is to leverage reduced-precision and mixed-precision hardware. We show how the FP16/FP32 Tensor Cores on NVIDIA GPUs can be exploited to accelerate the solution of linear systems of equations Ax = b without sacrificing numerical stability. The techniques we employ include multiprecision LU factorization, the preconditioned generalized minimal residual algorithm (GMRES), and scaling and auto-adaptive rounding to avoid overflow. We also show how to efficiently handle systems with multiple right-hand sides. On the NVIDIA Quadro GV100 (Volta) GPU, we achieve a 4×-5× performance increase and 5× better energy efficiency versus the standard FP64 implementation while maintaining an FP64 level of numerical stability.

GMRES↗

DOE OSTI2016

Dynamic influence of pinning points on marine ice-sheet stability: a numerical study in Dronning Maud Land, East Antarctica

The East Antarctic ice sheet is likely more stable than its West Antarctic counterpart because its bed is largely lying above sea level. However, the ice sheet in Dronning Maud Land, East Antarctica, contains marine sectors that are in contact with the ocean through overdeepened marine basins interspersed by grounded ice promontories and ice rises, pinning and stabilising the ice shelves. In this paper, we use the ice-sheet model BISICLES to investigate the effect of sub-ice-shelf melting, using a series of scenarios compliant with current values, on the ice-dynamic stability of the outlet glaciers between the Lazarev and Roi Baudouin ice shelves over the next millennium. Overall, the sub-ice-shelf melting substantially impacts the sea-level contribution. Locally, we predict a short-term rapid grounding-line retreat of the overdeepened outlet glacier Hansenbreen, which further induces the transition of the bordering ice promontories into ice rises. Furthermore, our analysis demonstrated that the onset of the marine ice-sheet retreat and subsequent promontory transition into ice rise is controlled by small pinning points, mostly uncharted in pan-Antarctic datasets. Pinning points have a twofold impact on marine ice sheets. They decrease the ice discharge by buttressing effect, and they play a crucial role in initialising marine ice sheets through data assimilation, leading to errors in ice-shelf rheology when omitted. Our results show that unpinning increases the sea-level rise by 10%, while omitting the same pinning point in data assimilation decreases it by 10%, but the more striking effect is in the promontory transition time, advanced by two centuries for unpinning and delayed by almost half a millennium when the pinning point is missing in data assimilation. As a result, pinning points exert a subtle influence on ice dynamics at the kilometre scale, which calls for a better knowledge of the Antarctic margins.

58 GEOSCIENCES↗