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All sources NASA NTRS DOE OSTI

DOE OSTI2018

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems

We introduce TopoMS, a computational tool enabling detailed topological analysis of molecular and condensed-matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis. TopoMS can be used as a command-line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of TopoMS and compares it with state-of-the-art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero-de-la-Roza et al., Comput. Phys. Commun. 2014, 185, 1007). TopoMS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine-grid solution, robustness against lattice bias, and topological consistency. TopoMS is released publicly under BSD License.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2012

Modifications Of Discrete Ordinate Method For Computations With High Scattering Anisotropy: Comparative Analysis

A numerical accuracy analysis of the radiative transfer equation (RTE) solution based on separation of the diffuse light field into anisotropic and smooth parts is presented. The analysis uses three different algorithms based on the discrete ordinate method (DOM). Two methods, DOMAS and DOM2+, that do not use the truncation of the phase function, are compared against the TMS-method. DOMAS and DOM2+ use the Small-Angle Modification of RTE and the single scattering term, respectively, as an anisotropic part. The TMS method uses Delta-M method for truncation of the phase function along with the single scattering correction. For reference, a standard discrete ordinate method, DOM, is also included in analysis. The obtained results for cases with high scattering anisotropy show that at low number of streams (16, 32) only DOMAS provides an accurate solution in the aureole area. Outside of the aureole, the convergence and accuracy of DOMAS, and TMS is found to be approximately similar: DOMAS was found more accurate in cases with coarse aerosol and liquid water cloud models, except low optical depth, while the TMS showed better results in case of ice cloud.

Korkin, Sergey V.↗

DOE OSTI2024

Bi-fidelity variational auto-encoder for uncertainty quantification

Quantifying the uncertainty of quantities of interest (QoIs) from physical systems is a primary objective in model validation. However, achieving this goal entails balancing the need for computational efficiency with the requirement for numerical accuracy. To address this trade-off, we propose a novel bi-fidelity formulation of variational auto-encoders (BF-VAE) designed to estimate the uncertainty associated with a QoI from low-fidelity (LF) and high-fidelity (HF) samples of the QoI. Here, this model allows for the approximation of the statistics of the HF QoI by leveraging information derived from its LF counterpart. Specifically, we design a bi-fidelity auto-regressive model in the latent space which is integrated within the VAE’s probabilistic encoder–decoder structure. An effective algorithm is proposed to maximize the variational lower bound of the HF log-likelihood in the presence of limited HF data, resulting in the synthesis of HF realizations with a reduced computational cost. Additionally, we introduce the concept of the bi-fidelity information bottleneck (BF-IB) to provide an information-theoretic interpretation of the proposed BF-VAE model. Our numerical results demonstrate that the BF-VAE leads to considerably improved accuracy, as compared to a VAE trained using only HF data, when limited HF data is available.

42 ENGINEERING↗

NASA NTRS1982

Free vibration analysis of coupled fluid-structure systems

An efficient numerical technique for the eigenvalue solution in the free vibration analysis of compressible fluid-structure coupled systems is presented. The fluid is assumed to be compressible in nature and the incompressible problem is only a special case of the present generalized algorithm. A natural frequency analysis of the structure in the absence of any fluid is achieved by a combined Sturm sequence and inverse iteration technique that computes only the required eigenvalues and vectors. A special inverse iteration scheme is then developed for the coupled system that uses the computed eigenvalues as starting iteration values for convergence. Numerical results obtained by solving a number of standard test cases indicate the pattern of root convergence corresponding to various simplifying assumptions.

Gupta, K. K.↗

DOE OSTI2017

Summer Proceedings 2016: The Center for Computing Research at Sandia National Laboratories

Solving sparse linear systems from the discretization of elliptic partial differential equations (PDEs) is an important building block in many engineering applications. Sparse direct solvers can solve general linear systems, but are usually slower and use much more memory than effective iterative solvers. To overcome these two disadvantages, a hierarchical solver (LoRaSp) based on H2-matrices was introduced in [22]. Here, we have developed a parallel version of the algorithm in LoRaSp to solve large sparse matrices on distributed memory machines. On a single processor, the factorization time of our parallel solver scales almost linearly with the problem size for three-dimensional problems, as opposed to the quadratic scalability of many existing sparse direct solvers. Moreover, our solver leads to almost constant numbers of iterations, when used as a preconditioner for Poisson problems. On more than one processor, our algorithm has significant speedups compared to sequential runs. With this parallel algorithm, we are able to solve large problems much faster than many existing packages as demonstrated by the numerical experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithms for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Modeling wave propagation in elastic solids via high-order accurate implicit-mesh discontinuous Galerkin methods

Here, a high-order accurate implicit-mesh discontinuous Galerkin framework for wave propagation in single-phase and bi-phase solids is presented. The framework belongs to the embedded-boundary techniques and its novelty regards the spatial discretization, which enables boundary and interface conditions to be enforced with high-order accuracy on curved embedded geometries. High-order accuracy is achieved via high-order quadrature rules for implicitly-defined domains and boundaries, whilst a cell-merging strategy addresses the presence of small cut cells. The framework is used to discretize the governing equations of elastodynamics, written using a first-order hyperbolic momentum-strain formulation, and an exact Riemann solver is employed to compute the numerical flux at the interface between dissimilar materials with general anisotropic properties. The space-discretized equations are then advanced in time using explicit high-order Runge–Kutta algorithms. Several two- and three-dimensional numerical tests including dynamic adaptive mesh refinement are presented to demonstrate the high-order accuracy and the capability of the method in the elastodynamic analysis of single- and bi-phases solids containing complex geometries.

42 ENGINEERING↗

DOE OSTI2025

Quantum computing for energy correlators

In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian lattice approach, providing access to the intriguing nonperturbative dynamics of these observables. Furthermore, motivated by rapid advances in quantum computing hardware and algorithms, we propose a quantum algorithm for calculating energy correlators in quantum field theories. This algorithm includes ground state preparation, the application of source, sink, energy flux and real-time evolution operators, and the Hadamard test. We validate our approach by applying it to the SU(2) pure gauge theory in 2 + 1 dimensions on 3 × 3 and 5 × 5 honeycomb lattices with 𝑗 max = $\frac{1}{2}$ at various couplings, utilizing both classical methods and the quantum algorithm, the latter tested using the IBM emulator for specific configurations. The results are consistent with the expected behavior of the strong coupling regime and motivate a more comprehensive study to probe the confinement dynamics across the weak and strong coupling regimes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Distributionally Robust Decentralized Volt-Var Control With Network Reconfiguration

Here, this paper presents a decentralized volt-var optimization (VVO) and network reconfiguration strategy to address the challenges arising from the growing integration of distributed energy resources, particularly photovoltaic (PV) generation units, in active distribution networks. To reconcile control measures with different time resolutions and empower local control centers to handle intermittency locally, the proposed approach leverages a two-stage distributionally robust optimization; decisions on slow-responding control measures and set points that link neighboring subnetworks are made in advance while considering all plausible distributions of uncertain PV outputs. We present a decomposition algorithm with an acceleration scheme for solving the proposed model. Numerical experiments on the IEEE 123 bus distribution system are given to demonstrate its outstanding out-of-sample performance and computational efficiency, which suggests that the proposed method can effectively localize uncertainty via risk-informed proactive timely decisions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Bilevel parameter optimization for learning nonlocal image denoising models

We propose a bilevel optimization approach for the estimation of parameters in nonlocal image denoising models. The parameters we consider are both the space-dependent fidelity weight and weights within the kernel of the nonlocal operator. In both cases we investigate the differentiability of the solution operator in function spaces and derive a first order optimality system that characterizes local minima. For the numerical solution of the problems, we propose a second-order trust-region algorithm in combination with a finite element discretization of the nonlocal denoising models and we introduce a computational strategy for the solution of the resulting dense linear systems. Several experiments illustrate the applicability and effectiveness of our approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Scalable Computation of 2D-Minkowski Sum of Arbitrary Non-Convex Domains: Modeling Flexibility in Energy Resources

The flexibility of active ($p$) and reactive power ($q$) consumption in distributed energy resources (DERs) can be represented as a (potentially non-convex) set of points in the $p$-$q$ plane. Modeling of the aggregated flexibility in a heterogeneous ensemble of DERs as a Minkowski sum (M-sum) is computationally intractable even for moderately sized populations. In this article, we propose a scalable method of computing the M-sum of the flexibility domains of a heterogeneous ensemble of DERs, which are allowed to be non-convex, non-compact. In particular, the proposed algorithm computes a guaranteed superset of the true M-sum, with desired accuracy. The worst-case complexity of the algorithm is computed. Special cases are considered, and it is shown that under certain scenarios, it is possible to achieve a complexity that is linear with the size of the ensemble. Numerical examples are provided by computing the aggregated flexibility of different mix of DERs under varying scenarios.

Kundu, Soumya↗

DOE OSTI2022

Numerical gate synthesis for quantum heuristics on bosonic quantum processors

There is a recent surge of interest and insights regarding the interplay of quantum optimal control and variational quantum algorithms. We study the framework in the context of qudits which are, for instance, definable as controllable electromagnetic modes of a superconducting cavity system coupled to a transmon. By employing recent quantum optimal control approaches described in (Petersson and Garcia, 2021), we showcase control of single-qudit operations up to eight states, and two-qutrit operations, mapped respectively onto a single mode and two modes of the resonator. We discuss the results of numerical pulse engineering on the closed system for parametrized gates useful to implement Quantum Approximate Optimization Algorithm (QAOA) for qudits. The results show that high fidelity ( > 0.99) is achievable with sufficient computational effort for most cases under study, and extensions to multiple modes and open, noisy systems are possible. The tailored pulses can be stored and used as calibrated primitives for a future compiler in circuit quantum electrodynamics (cQED) systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1980

Geometric methods in computational fluid dynamics

General methods for the construction of geometric computational fluid dynamic algorithms are presented which simulate a variety of flow fields in various nontrivial regions. Included are: basic developments with tensors; various forms for the equations of motion; generalized numerical methods and boundary conditions; and methods for mesh generation to meet the strong geometric constraints of turbomachines. Coordinate generation is shown generally to yield mesh descriptions from one or more transformations that are smoothly joined together to form a composite mesh.

Eiseman, P. R.↗

NASA NTRS1980

Discrete-continuous variable structural synthesis using dual methods

Approximation concepts and dual methods are extended to solve structural synthesis problems involving a mix of discrete and continuous sizing type of design variables. Pure discrete and pure continuous variable problems can be handled as special cases. The basic mathematical programming statement of the structural synthesis problem is converted into a sequence of explicit approximate primal problems of separable form. These problems are solved by constructing continuous explicit dual functions, which are maximized subject to simple nonnegativity constraints on the dual variables. A newly devised gradient projection type of algorithm called DUAL 1, which includes special features for handling dual function gradient discontinuities that arise from the discrete primal variables, is used to find the solution of each dual problem. Computational implementation is accomplished by incorporating the DUAL 1 algorithm into the ACCESS 3 program as a new optimizer option. The power of the method set forth is demonstrated by presenting numerical results for several example problems, including a pure discrete variable treatment of a metallic swept wing and a mixed discrete-continuous variable solution for a thin delta wing with fiber composite skins.

Schmit, L. A.↗

NASA NTRS1982

Numerical simulation of wall-bounded turbulent shear flows

Developments in three dimensional, time dependent numerical simulation of turbulent flows bounded by a wall are reviewed. Both direct and large eddy simulation techniques are considered within the same computational framework. The computational spatial grid requirements as dictated by the known structure of turbulent boundary layers are presented. The numerical methods currently in use are reviewed and some of the features of these algorithms, including spatial differencing and accuracy, time advancement, and data management are discussed. A selection of the results of the recent calculations of turbulent channel flow, including the effects of system rotation and transpiration on the flow are included.

Moin, P.↗

NASA NTRS1982

Numerical simulation of wall-bounded turbulent shear flows

Moin, P.↗

NASA NTRS1986

Physical and numerical sources of computational inefficiency in integration of chemical kinetic rate equations: Etiology, treatment and prognosis

The design of a very fast, automatic black-box code for homogeneous, gas-phase chemical kinetics problems requires an understanding of the physical and numerical sources of computational inefficiency. Some major sources reviewed in this report are stiffness of the governing ordinary differential equations (ODE's) and its detection, choice of appropriate method (i.e., integration algorithm plus step-size control strategy), nonphysical initial conditions, and too frequent evaluation of thermochemical and kinetic properties. Specific techniques are recommended (and some advised against) for improving or overcoming the identified problem areas. It is argued that, because reactive species increase exponentially with time during induction, and all species exhibit asymptotic, exponential decay with time during equilibration, exponential-fitted integration algorithms are inherently more accurate for kinetics modeling than classical, polynomial-interpolant methods for the same computational work. But current codes using the exponential-fitted method lack the sophisticated stepsize-control logic of existing black-box ODE solver codes, such as EPISODE and LSODE. The ultimate chemical kinetics code does not exist yet, but the general characteristics of such a code are becoming apparent.

Pratt, D. T.↗

NASA NTRS1986

The effects of various implicit operators on a flux vector splitting method

Three different implicit operators in a numerical method for solving the two-dimensional steady Euler equations using flux vector splitting are investigated. These include the implementation of the true Jacobian matrices in the implicit part, the use of their splitting approximate form, and a modification of the implicit part of the scheme that uses the scalar form of the implicit part based on the spectral radii of the split Jacobian matrices. The three versions of the basic algorithm are compared with the results given by two common numerical methods using several two-dimensional test cases. Special attention is paid to the quality of results as well as computational efficiency and convergence properties.

Von Lavante, E.↗