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DOE OSTI2023

Semidefinite programming algorithm for the quantum mechanical bootstrap

Here, we present a semidefinite programming algorithm to find eigenvalues of Schrödinger operators within the bootstrap approach to quantum mechanics. The bootstrap approach involves two ingredients: a nonlinear set of constraints on the variables (expectation values of operators in an energy eigenstate), plus positivity constraints (unitarity) that need to be satisfied. By fixing the energy we linearize all the constraints and show that the feasibility problem can be presented as an optimization problem for the variables that are not fixed by the constraints and one additional slack variable that measures the failure of positivity. To illustrate the method we are able to obtain high-precision, sharp bounds on eigenenergies for arbitrary confining polynomial potentials in one dimension.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Verification of the DIF3D Software to Support Fast Reactor Analysis

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system. The driver for this effort requires the 3D Cartesian, triangular-Z, and hexagonal-Z core geometry options of DIF3D be verified. Previous work identified the DIF3D features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying DIF3D’s ability to correctly translate the user’s model in to DIF3D’s preferred format, verifying that options planned for use have the desired effect, and verifying the correctness of the eigenvalue, fixed-source, forward, and adjoint solvers in DIF3D-FD and DIF3D-VARIANT. This manuscript provides the verification tasks and their results with respect to the features needed for current design activities. Since analytic solutions of the neutron diffusion and transport equations are either limited in scope or not possible, multiple tiers of problems unique to each solver and geometry type were implemented. Each of these tiers tests features independent and complementary arguments for why the separate testing of functionalities is acceptable. Finally, this separate testing was also supplemented with a high-level integral check of each the diffusion and transport capabilities and applicable geometries. To accommodate cases which an analytic solution is not feasible, MCNP6.2 was relied upon to provide a higher-order reference solution. This therefore required that the capabilities within MCNP6.2 which were relied upon for this work are also verified in this work. No MCNP discrepancies were noted in this effort. Note that the MCNP6.2 verification included in this work does not stand as a full verification of MCNP6.2, but merely verifies the features used in verifying DIF3D. The verification effort identified no issues that are debilitating or otherwise impactful to design usage of DIF3D, and thus DIF3D version 11.0, release 3012 is considered verified. The types of issues that were identified were predominantly in the areas of: unclear documentation, software bugs which were inconsequential to final results, editing options which were ignored in favor of printing more information than requested, bugs in the outputs of intermediate results, or secondary output binary file information which was not present. While not a bug, this verification report also identified that the algorithm used to evaluate the peak fast flux in a nodal transport solution can be quite unreliable due to the polynomial order used and the location of the peak within the mesh. The authors of the report therefore recommend the usage of the EvaluateFlux software (distributed with ARC) as a more robust alternative.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Verification of the DIF3D Software to Support Fast Reactor Analysis

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system. The driver for this effort requires the 3D Cartesian, triangular-Z, and hexagonal-Z core geometry options of DIF3D be verified. Previous work identified the DIF3D features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying DIF3D’s ability to correctly translate the user’s model in to DIF3D’s preferred format, verifying that options planned for use have the desired effect, and verifying the correctness of the eigenvalue, fixed-source, forward, and adjoint solvers in DIF3D-FD and DIF3D-VARIANT. This manuscript provides the verification tasks and their results with respect to the features needed for current design activities. Since analytic solutions of the neutron diffusion and transport equations are either limited in scope or not possible, multiple tiers of problems unique to each solver and geometry type were implemented. Each of these tiers tests features independent and complementary arguments for why the separate testing of functionalities is acceptable. Finally, this separate testing was also supplemented with a high-level integral check of each the diffusion and transport capabilities and applicable geometries. To accommodate cases which an analytic solution is not feasible, MCNP6.2 was relied upon to provide a higher-order reference solution. This therefore required that the capabilities within MCNP6.2 which were relied upon for this work are also verified in this work. No MCNP discrepancies were noted in this effort. Note that the MCNP6.2 verification included in this work does not stand as a full verification of MCNP6.2, but merely verifies the features used in verifying DIF3D. The verification effort identified no issues that are debilitating or otherwise impactful to design usage of DIF3D, and thus DIF3D version 11.0, release 3012 is considered verified. As some additional changes have been made to the ARC software since this point all versions between release 3012 and 3266 can be considered verified as version 3253 was used for all updates in this revision. The types of issues that were identified were predominantly in the areas of: unclear documentation, software bugs which were inconsequential to final results, editing options which were ignored in favor of printing more information than requested, bugs in the outputs of intermediate results, or secondary output binary file information which was not present. While not a bug, this verification report also identified that the algorithm used to evaluate the peak fast flux in a nodal transport solution can be quite unreliable due to the methodology used and the location of the peak within the mesh. The authors of the report therefore recommend the usage of the EvaluateFlux software (distributed with ARC) as a more robust alternative noting that DIF3D will properly notify the user when the peaking values it is providing are potentially incorrect.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Verification of the DIF3D Software to Support Fast Reactor Analysis (Rev. 3)

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system. The driver for this effort requires the 3D Cartesian, triangular-Z, and hexagonal-Z core geometry options of DIF3D be verified. Previous work identified the DIF3D features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying DIF3D’s ability to correctly translate the user’s model in to DIF3D’s preferred format, verifying that options planned for use have the desired effect, and verifying the correctness of the eigenvalue, fixed-source, forward, and adjoint solvers in DIF3D-FD and DIF3D-VARIANT. This manuscript provides the verification tasks and their results with respect to the features needed for current design activities. Since analytic solutions of the neutron diffusion and transport equations are either limited in scope or not possible, multiple tiers of problems unique to each solver and geometry type were implemented. Each of these tiers tests features independent and complementary arguments for why the separate testing of functionalities is acceptable. Finally, this separate testing was also supplemented with a high-level integral check of each the diffusion and transport capabilities and applicable geometries. To accommodate cases which an analytic solution is not feasible, MCNP6.2 was relied upon to provide a higher-order reference solution. This therefore required that the capabilities within MCNP6.2 which were relied upon for this work are also verified in this work. No MCNP discrepancies were noted in this effort. Note that the MCNP6.2 verification included in this work does not stand as a full verification of MCNP6.2, but merely verifies the features used in verifying DIF3D. The verification effort identified no issues that are debilitating or otherwise impactful to design usage of DIF3D, and thus DIF3D version 11.0, release 3012 is considered verified. As some additional changes have been made to the ARC software since this point all versions between release 3012 and 3266 can be considered verified as version 3253 was used for all updates in this revision. The types of issues that were identified were predominantly in the areas of: unclear documentation, software bugs which were inconsequential to final results, editing options which were ignored in favor of printing more information than requested, bugs in the outputs of intermediate results, or secondary output binary file information which was not present. While not a bug, this verification report also identified that the algorithm used to evaluate the peak fast flux in a nodal transport solution can be quite unreliable due to the methodology used and the location of the peak within the mesh. The authors of the report therefore recommend the usage of the EvaluateFlux software (distributed with ARC) as a more robust alternative noting that DIF3D will properly notify the user when the peaking values it is providing are potentially incorrect.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2015

A Linearized Prognostic Cloud Scheme in NASAs Goddard Earth Observing System Data Assimilation Tools

A linearized prognostic cloud scheme has been developed to accompany the linearized convection scheme recently implemented in NASA's Goddard Earth Observing System data assimilation tools. The linearization, developed from the nonlinear cloud scheme, treats cloud variables prognostically so they are subject to linearized advection, diffusion, generation, and evaporation. Four linearized cloud variables are modeled, the ice and water phases of clouds generated by large-scale condensation and, separately, by detraining convection. For each species the scheme models their sources, sublimation, evaporation, and autoconversion. Large-scale, anvil and convective species of precipitation are modeled and evaporated. The cloud scheme exhibits linearity and realistic perturbation growth, except around the generation of clouds through large-scale condensation. Discontinuities and steep gradients are widely used here and severe problems occur in the calculation of cloud fraction. For data assimilation applications this poor behavior is controlled by replacing this part of the scheme with a perturbation model. For observation impacts, where efficiency is less of a concern, a filtering is developed that examines the Jacobian. The replacement scheme is only invoked if Jacobian elements or eigenvalues violate a series of tuned constants. The linearized prognostic cloud scheme is tested by comparing the linear and nonlinear perturbation trajectories for 6-, 12-, and 24-h forecast times. The tangent linear model performs well and perturbations of clouds are well captured for the lead times of interest.

Precipitation↗

DOE OSTI2025

Stochastic noise can be helpful for variational quantum algorithms

Saddle points constitute a crucial challenge for first-order gradient descent algorithms. In notions of classical machine learning, they are avoided, for example, by means of stochastic gradient descent methods. In this work, we provide evidence that the saddle-points problem can be naturally avoided in variational quantum algorithms by exploiting the presence of stochasticity. We prove convergence guarantees and present practical examples in numerical simulations and on quantum hardware. We argue that the natural stochasticity of variational algorithms can be beneficial for avoiding strict saddle points, i.e., those saddle points with at least one negative Hessian eigenvalue. This insight that some levels of shot noise could help is expected to add a new perspective to notions of near-term variational quantum algorithms. Published by the American Physical Society 2025

Liu, Junyu↗

NASA NTRS2004

Random Matrix Approach to Quantum Adiabatic Evolution Algorithms

We analyze the power of quantum adiabatic evolution algorithms (Q-QA) for solving random NP-hard optimization problems within a theoretical framework based on the random matrix theory (RMT). We present two types of the driven RMT models. In the first model, the driving Hamiltonian is represented by Brownian motion in the matrix space. We use the Brownian motion model to obtain a description of multiple avoided crossing phenomena. We show that the failure mechanism of the QAA is due to the interaction of the ground state with the "cloud" formed by all the excited states, confirming that in the driven RMT models. the Landau-Zener mechanism of dissipation is not important. We show that the QAEA has a finite probability of success in a certain range of parameters. implying the polynomial complexity of the algorithm. The second model corresponds to the standard QAEA with the problem Hamiltonian taken from the Gaussian Unitary RMT ensemble (GUE). We show that the level dynamics in this model can be mapped onto the dynamics in the Brownian motion model. However, the driven RMT model always leads to the exponential complexity of the algorithm due to the presence of the long-range intertemporal correlations of the eigenvalues. Our results indicate that the weakness of effective transitions is the leading effect that can make the Markovian type QAEA successful.

Boulatov, Alexei↗

NASA NTRS1991

An implementation of the look-ahead Lanczos algorithm for non-Hermitian matrices

The nonsymmetric Lanczos method can be used to compute eigenvalues of large sparse non-Hermitian matrices or to solve large sparse non-Hermitian linear systems. However, the original Lanczos algorithm is susceptible to possible breakdowns and potential instabilities. An implementation is presented of a look-ahead version of the Lanczos algorithm that, except for the very special situation of an incurable breakdown, overcomes these problems by skipping over those steps in which a breakdown or near-breakdown would occur in the standard process. The proposed algorithm can handle look-ahead steps of any length and requires the same number of matrix-vector products and inner products as the standard Lanczos process without look-ahead.

Freund, Roland W.↗

NASA NTRS1997

Visualization of 2-D and 3-D Tensor Fields

In previous work we have developed a novel approach to visualizing second order symmetric 2-D tensor fields based on degenerate point analysis. At degenerate points the eigenvalues are either zero or equal to each other, and the hyper-streamlines about these points give rise to tri-sector or wedge points. These singularities and their connecting hyper-streamlines determine the topology of the tensor field. In this study we are developing new methods for analyzing and displaying 3-D tensor fields. This problem is considerably more difficult than the 2-D one, as the richness of the data set is much larger. Here we report on our progress and a novel method to find , analyze and display 3-D degenerate points. First we discuss the theory, then an application involving a 3-D tensor field, the Boussinesq problem with two forces.

Hesselink, Lambertus↗

NASA NTRS1994

The Topology of Three-Dimensional Symmetric Tensor Fields

We study the topology of 3-D symmetric tensor fields. The goal is to represent their complex structure by a simple set of carefully chosen points and lines analogous to vector field topology. The basic constituents of tensor topology are the degenerate points, or points where eigenvalues are equal to each other. First, we introduce a new method for locating 3-D degenerate points. We then extract the topological skeletons of the eigenvector fields and use them for a compact, comprehensive description of the tensor field. Finally, we demonstrate the use of tensor field topology for the interpretation of the two-force Boussinesq problem.

Lavin, Yingmei↗

NASA NTRS1994

On Bi-Grid Local Mode Analysis of Solution Techniques for 3-D Euler and Navier-Stokes Equations

A procedure is presented for utilizing a bi-grid stability analysis as a practical tool for predicting multigrid performance in a range of numerical methods for solving Euler and Navier-Stokes equations. Model problems based on the convection, diffusion and Burger's equation are used to illustrate the superiority of the bi-grid analysis as a predictive tool for multigrid performance in comparison to the smoothing factor derived from conventional von Neumann analysis. For the Euler equations, bi-grid analysis is presented for three upwind difference based factorizations, namely Spatial, Eigenvalue and Combination splits, and two central difference based factorizations, namely LU and ADI methods. In the former, both the Steger-Warming and van Leer flux-vector splitting methods are considered. For the Navier-Stokes equations, only the Beam-Warming (ADI) central difference scheme is considered. In each case, estimates of multigrid convergence rates from the bi-grid analysis are compared to smoothing factors obtained from single-grid stability analysis. Effects of grid aspect ratio and flow skewness are examined. Both predictions are compared with practical multigrid convergence rates for 2-D Euler and Navier-Stokes solutions based on the Beam-Warming central scheme.

Ibraheem, S. O.↗

NASA NTRS1985

Probabilistic finite elements for transient analysis in nonlinear continua

The probabilistic finite element method (PFEM), which is a combination of finite element methods and second-moment analysis, is formulated for linear and nonlinear continua with inhomogeneous random fields. Analogous to the discretization of the displacement field in finite element methods, the random field is also discretized. The formulation is simplified by transforming the correlated variables to a set of uncorrelated variables through an eigenvalue orthogonalization. Furthermore, it is shown that a reduced set of the uncorrelated variables is sufficient for the second-moment analysis. Based on the linear formulation of the PFEM, the method is then extended to transient analysis in nonlinear continua. The accuracy and efficiency of the method is demonstrated by application to a one-dimensional, elastic/plastic wave propagation problem. The moments calculated compare favorably with those obtained by Monte Carlo simulation. Also, the procedure is amenable to implementation in deterministic FEM based computer programs.

Liu, W. K.↗

NASA NTRS1999

Optimal Frequency-Domain System Realization with Weighting

Several approaches are presented to identify an experimental system model directly from frequency response data. The formulation uses a matrix-fraction description as the model structure. Frequency weighting such as exponential weighting is introduced to solve a weighted least-squares problem to obtain the coefficient matrices for the matrix-fraction description. A multi-variable state-space model can then be formed using the coefficient matrices of the matrix-fraction description. Three different approaches are introduced to fine-tune the model using nonlinear programming methods to minimize the desired cost function. The first method uses an eigenvalue assignment technique to reassign a subset of system poles to improve the identified model. The second method deals with the model in the real Schur or modal form, reassigns a subset of system poles, and adjusts the columns (rows) of the input (output) influence matrix using a nonlinear optimizer. The third method also optimizes a subset of poles, but the input and output influence matrices are refined at every optimization step through least-squares procedures.

Juang, Jer-Nan↗

NASA NTRS2003

Approximating the Helium Wavefunction in Positronium-Helium Scattering

In the Kohn variational treatment of the positronium- hydrogen scattering problem the scattering wave function is approximated by an expansion in some appropriate basis set, but the target and projectile wave functions are known exactly. In the positronium-helium case, however, a difficulty immediately arises in that the wave function of the helium target atom is not known exactly, and there are several ways to deal with the associated eigenvalue in formulating the variational scattering equations to be solved. In this work we will use the Kohn variational principle in the static exchange approximation to d e t e e the zero-energy scattering length for the Ps-He system, using a suite of approximate target functions. The results we obtain will be compared with each other and with corresponding values found by other approximation techniques.

DiRienzi, Joseph↗

NASA NTRS1979

Parameter identification applied to analytic hingeless rotor modeling

It is known that dynamic rotor inflow has a substantial effect on rotor dynamic loads. Despite the complexity of the unsteady flow problem, simple analytical models can be made useful by identifying their parameters from transient response tests without performing flow measurements. Two analytical inflow models are studied: the first is based on an equivalent blade Lock number, the second is based on a time delayed unsteady momentum inflow. In preparation for the experimental data analysis, identifications from simulated test data and an eigenvalue analysis are performed. The experimental results show that the first analytical inflow model is accurate for rotor advance ratios of 0.4 and above. For lower advance ratios, the second inflow model provides better accuracy. Prediction studies with experimental data not used for the identification are performed to determine the accuracy of the mathematical models.

Banerjee, D.↗

NASA NTRS1992

Confining potential in momentum space

A method is presented for the solution in momentum space of the bound state problem with a linear potential in r space. The potential is unbounded at large r leading to a singularity at small q. The singularity is integrable, when regulated by exponentially screening the r-space potential, and is removed by a subtraction technique. The limit of zero screening is taken analytically, and the numerical solution of the subtracted integral equation gives eigenvalues and wave functions in good agreement with position space calculations.

Norbury, John W.↗

NASA NTRS1992

Confining potential in momentum space

Norbury, John W.↗

NASA NTRS2002

Additive Runge-Kutta Schemes for Convection-Diffusion-Reaction Equations

Additive Runge-Kutta (ARK) methods are investigated for application to the spatially discretized one- dimensional convection-diffusion-reaction (CDR) equations. Accuracy, stability, conservation, and dense-output are first considered for the general case when N different Runge-Kutta methods are grouped into a single composite method. Then, implicit-explicit, (N = 2), additive Runge-Kutta (ARK(sub 2)) methods from third- to fifth-order are presented that allow for integration of stiff terms by an L-stable, stiffly-accurate explicit, singly diagonally implicit Runge-Kutta (ESDIRK) method while the nonstiff terms are integrated with a traditional explicit Runge-Kutta method (ERK). Coupling error terms of the partitioned method are of equal order to those of the elemental methods. Derived ARK(sub 2) methods have vanishing stability functions for very large values of the stiff scaled eigenvalue, z['] yields -infinity, and retain high stability efficiency in the absence of stiffness, z['] yield 0. Extrapolation-type stage- value predictors are provided based on dense-output formulae. Optimized methods minimize both leading order ARK(sub 2) error terms and Butcher coefficient magnitudes as well as maximize conservation properties. Numerical tests of the new schemes on a CDR problem show negligible stiffness leakage and near classical order convergence rates. However, tests on three simple singular-perturbation problems reveal generally predictable order reduction. Error control is best managed with a PID-controller. While results for the fifth-order method are disappointing, both the new third- and fourth-order methods are at least as efficient as existing ARK(sub 2) methods.

Kennedy, Christopher A.↗