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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Learning physics-based reduced-order models from data using nonlinear manifolds

Here we present a novel method for learning reduced-order models of dynamical systems using nonlinear manifolds. First, we learn the manifold by identifying nonlinear structure in the data through a general representation learning problem. The proposed approach is driven by embeddings of low-order polynomial form. A projection onto the nonlinear manifold reveals the algebraic structure of the reduced-space system that governs the problem of interest. The matrix operators of the reduced-order model are then inferred from the data using operator inference. Numerical experiments on a number of nonlinear problems demonstrate the generalizability of the methodology and the increase in accuracy that can be obtained over reduced-order modeling methods that employ a linear subspace approximation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Linear Solvers for Collector Systems of Generalized Large-scale Inverter-Based Resources

Collector systems for inverter-based resources (IBRs) are typically represented by equivalent circuits for electromagnetic transient (EMT) simulations. Recent studies have revealed that modeling a detailed collector system is essential to accurately represent the behavior of IBRs, especially when dealing with partial tripping during external disturbances. However, there are several challenges in simulating a detailed EMT model of a collector system due to the time required to simulate such systems. Thus, this paper investigates the modeling of a detailed collector system, taking into account its configuration and components as defined in IEEE standard 2800. The configurations include the collector systems of generalized large-scale IBR plants. The components include the main IBR transformer, collector bus, and feeders with lines and/or cables. The EMT model of the collector system is represented by differential algebraic equations (DAEs) that are discretized to form linear equations that are solved using linear solvers. In this paper, linear solvers are proposed based on the Schur complement method, which are utilized for simulation of the EMT model of collector systems of generalized large-scale IBRs to accelerate simulation speed while maintaining the accuracy of the results. The proposed solvers are verified by comparing the performance to that of linear solvers provided in MATLAB.

Choi, Jongchan↗
DOE OSTI2024

Hybrid analysis of radiative corrections to neutron decay with current algebra and effective field theory

We introduce a useful framework for high-precision studies of the neutron beta decay by merging the current algebra description and the fixed-order effective field theory calculation of the electroweak radiative corrections to the neutron axial form factor. We discuss the advantages of this hybrid method and show that it only requires a minimal amount of lattice QCD inputs to achieve a 10 –4 theory accuracy for the Standard Model prediction of the neutron lifetime and the axial-to-vector coupling ratio λ, both important to the search for physics beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

SO(3)-invariant PCA with application to molecular data

Principal component analysis (PCA) is a fundamental technique for dimensionality reduction and denoising; however, its application to three-dimensional data with arbitrary orientations -- common in structural biology -- presents significant challenges. A naive approach requires augmenting the dataset with many rotated copies of each sample, incurring prohibitive computational costs. In this paper, we extend PCA to 3D volumetric datasets with unknown orientations by developing an efficient and principled framework for SO(3)-invariant PCA that implicitly accounts for all rotations without explicit data augmentation. By exploiting underlying algebraic structure, we demonstrate that the computation involves only the square root of the total number of covariance entries, resulting in a substantial reduction in complexity. We validate the method on real-world molecular datasets, demonstrating its effectiveness and opening up new possibilities for large-scale, high-dimensional reconstruction problems.

Fraiman, Michael [Tel Aviv Univ., Tel Aviv (Israel↗
DOE OSTI2020

Universal spin dynamics in infinite-temperature one-dimensional quantum magnets

Here, we address the nature of spin dynamics in various integrable and non-integrable, isotropic and anisotropic quantum spin-$S$ chains, beyond the paradigmatic $S=1/2$ Heisenberg model. In particular, we investigate the algebraic long-time decay $\propto t^{-1/z}$ of the spin-spin correlation function at infinite temperature, using state-of-the-art simulations based on tensor network methods. We identify three universal regimes for the spin transport, independent of the exact microscopic model: (i) superdiffusive with $z=3/2$, as in the Kardar-Parisi-Zhang universality class, when the model is integrable with extra symmetries such as spin isotropy that drive the Drude weight to zero, (ii) ballistic with $z=1$ when the model is integrable with a finite Drude weight, and (iii) diffusive with $z=2$ with easy-axis anisotropy or without integrability, at variance with previous observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

End-to-end GPU acceleration of low-order-refined preconditioning for high-order finite element discretizations

In this article, we present algorithms and implementations for the end-to-end GPU acceleration of matrix-free low-order-refined preconditioning of high-order finite element problems. The methods described here allow for the construction of effective preconditioners for high-order problems with optimal memory usage and computational complexity. The preconditioners are based on the construction of a spectrally equivalent low-order discretization on a refined mesh, which is then amenable to, for example, algebraic multigrid preconditioning. The constants of equivalence are independent of mesh size and polynomial degree. For vector finite element problems in H(curl) and H(div) (e.g., for electromagnetic or radiation diffusion problems), a specially constructed interpolation–histopolation basis is used to ensure fast convergence. Detailed performance studies are carried out to analyze the efficiency of the GPU algorithms. The kernel throughput of each of the main algorithmic components is measured, and the strong and weak parallel scalability of the methods is demonstrated. The different relative weighting and significance of the algorithmic components on GPUs and CPUs is discussed. Results on problems involving adaptively refined nonconforming meshes are shown, and the use of the preconditioners on a large-scale magnetic diffusion problem using all spaces of the finite element de Rham complex is illustrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

High Order Wall-Modeled Large-Eddy Simulation on Mixed Unstructured Meshes

In the present study, an algebraic equilibrium wall model previously developed for hexahedral elements is extended to handle mixed meshes including prismatic, tetrahedral, and pyramidal elements in the context of a discontinuous high-order method. This extension is needed for complex geometries, for which high-order mixed elements (e.g., tetrahedral and pyramidal elements) are often necessary near solid walls to avoid meshing challenges. Various design decisions are discussed to achieve the best performance on massively parallel CPU/GPU architectures for a production-level high-order large-eddy simulation solver based on the flux reconstruction/correction procedure via reconstruction method, hpMusic. The extension to other elements is first evaluated using a benchmark channel flow problem at various Reynolds numbers. After that, flow over the NASA high-lift Common Research Model (CRM-HL) from the 4th AIAA High-lift Prediction Workshop is computed to further test the new implementation. Computational results at the third- and fourth-order accuracies are compared with experimental data.

Engineering↗
DOE OSTI2022

Time-explicit Darwin PIC algorithm

A new approach to Darwin particle-in-cell plasma simulation is described. Using a finite-element approach, the vector potential is assured to be exactly solenoidal. This allows writing the system of multi-species particles as an action-at-a-distance Hamiltonian system. Applying recently-developed explicit symplectic methods to this gives a time-explicit algorithm with all desired properties. Elliptic systems for the electrostatic and magneto-static portions of the problem are inverted efficiently by an algebraic multi-grid algorithm. The algorithm is implemented in a two-dimensional Cartesian-geometry code and tested by application to Weibel instability and to Alfvén wave dynamics. Results show the effectiveness of this approach. Extensions to arbitrary meshes and to a partially time-implicit scheme are briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Fractonic coset construction for spontaneously broken translations

We study the homogeneous breaking of spatial translation symmetry concomitantly with the spontaneous breaking of other internal and spacetime symmetries, including dilations. We use the symmetry-breaking pattern as the only input to derive, via the coset construction, general effective field theories for the symmetry-originated modes associated with Goldstone’s theorem, namely the Nambu-Goldstone candidates. Through explicit computations, we show that integrating out the explicit massive Nambu-Goldstone candidates or imposing symmetric constraints, namely the inverse Higgs constraints, to express massive modes in terms of the massless ones leads to physically distinct effective field theories. This sensitivity to the chosen method can be traced back to the homogeneous breaking of translations, the homogeneous aspect of the breaking induces a mixing between internal and spacetime symmetries at the level of the Lie algebra. This, in turn, leads to subtle discussions about the inverse Higgs constraints, in particular that they lead to a loss of generality in our specific examples. The derived general effective field theories also give rise to a broad class of theories exhibiting emergent enhanced shift symmetries, which constrain the mobility of the modes. The latter are referred to as fractonic modes. Published by the American Physical Society 2025

Chavda, Ameya (ORCID:0000000211731605)↗
DOE OSTI2024

Co-design for Particle Applications at Exascale

Co-design across the Exascale Computing Project (ECP) has been critical for both enabling science applications and bringing disparate communities together. Developing and porting applications to the various high-performance computing (HPC) architectures on pre-exascale and exascale computers has been quite challenging due to the diversity of hardware features and software stacks. The Co-design Center for Particle Applications (CoPA) has developed and enhanced the Cabana and PROGRESS/BML libraries to facilitate the creation of new particle applications, make existing particle applications exascale capable, and allow teams to explore new capabilities. Particle methods from atomistic, mesoscale, continuum, through cosmological scales have been built with Cabana, along with new possibilities for application coupling. Similarly, the PROGRESS/BML library has enabled quantum particle applications with linear algebra solvers to use advanced hardware. Across these CoPA-developed libraries, the co-design abstraction layer combines performance portability with math library support to facilitate separation of concerns and directly support science runs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Moment-Fourier approach to ion parallel fluid closures and transport for a toroidally confined plasma

A general method of solving the drift kinetic equation is developed for an axisymmetric magnetic field. Expanding a distribution function in general moments, a set of ordinary differential equations is obtained. Successively expanding the moments and magnetic-field involved quantities in Fourier series, a set of linear algebraic equations is obtained. The set of full (Maxwellian and non-Maxwellian) moment equations is solved to express the first-order density, temperature, and flow velocity in terms of radial gradients of the zeroth-order pressure and temperature. Closure relations that connect parallel heat flux density and viscosity to the radial gradients and parallel gradients of temperature and flow velocity are also obtained by solving the non-Maxwellian moment equations. The closure relations combined with the linearized fluid equations reproduce the same solution obtained directly from the full moment equations. Furthermore, the method can be generalized to derive closures and transport for an electron-ion plasma and a multi-ion plasma in a general magnetic field.

neoclassical transport↗
DOE OSTI2021

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

We present a reduced scaling and exact reformulation of state specific complete active space second-order perturbation (CASPT2) analytical gradients in terms of the MP2 and Fock derivatives using the supporting subspace method. This work follows naturally from the supporting subspace formulation of the CASPT2 energy in terms of the MP2 energy using dressed orbitals and Fock builds. For a given active space configuration, the terms corresponding to the MP2-gradient can be evaluated with O(N5) operations, while the rest of the calculations can be computed with O(N3) operations using Fock builds, Fock gradients, and linear algebra. When tensor-hyper-contraction is applied simultaneously, the computational cost can be further reduced to O(N4) for a fixed active space size. The new formulation enables efficient implementation of CASPT2 analytical gradients by leveraging the existing graphical processing unit (GPU)-based MP2 and Fock routines. We present benchmark results that demonstrate the accuracy and performance of the new method. Example applications of the new method in ab initio molecular dynamics simulation and constrained geometry optimization are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Performance and Feature Improvements in Parareal-based Power System Dynamic Simulation

In recent years, a novel Parareal-based approach has been developed for fast transient simulations of large power system interconnections. Parareal belongs to the class of Parallel-in-time algorithms for solution of systems of differential-algebraic equations in parallel over an interval of time. The selection of a reasonably fast and accurate coarse solution is crucial to improve the performance of Parareal algorithm. Semi-analytical solution methods are one promising approach to achieve this goal. They have been investigated, and some preliminary results are presented here. In addition, Parareal-based simulator has been expanded to enable co-simulation with OpenDSS, a widely used open-source distribution system simulator. Preserving the parallel nature of the Parareal approach and taking advantage of the parallel capabilities of the latest versions of OpenDSS, each distribution system can be solved in their entirety on different processors in parallel within the main Parareal simulator. This paper also presents the structure of the transmission and distribution co-simulation and some results with different dynamic models of inverter-based resources in the distribution systems.

Park, Byungkwon↗
DOE OSTI2020

A new form of the Saint-Venant equations for variable topography

The solution stability of river models using the one-dimensional (1D) Saint-Venant equations can be easily undermined when source terms in the discrete equations do not satisfy the Lipschitz smoothness condition for partial differential equations. Although instability issues have been previously noted, they are typically treated as model implementation issues rather than as underlying problems associated with the form of the governing equations. This study proposes a new reference slope form of the Saint-Venant equations to ensure smooth slope source terms and eliminate one source of potential numerical oscillations. It is shown that a simple algebraic transformation of channel geometry provides a smooth reference slope while preserving the correct cross-section flow area and the total Piezometric pressure gradient that drives the flow. The reference slope method ensures the slope source term in the governing equations is Lipschitz continuous while maintaining all the underlying complexity of the real-world geometry. The validity of the mathematical concept is demonstrated with the open-source Simulation Program for River Networks (SPRNT) model in a series of artificial test cases and a simulation of a small urban creek. Validation comparisons are made with analytical solutions and the Hydrologic Engineering Center's River Analysis System (HEC-RAS) model. The new method reduces numerical oscillations and instabilities without requiring ad hoc smoothing algorithms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Nucleon-pair truncation of the shell model for medium-heavy nuclei

Background: Establishing computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell model (SM), but the exponential growth of the basis means one needs an efficient truncation scheme, ideally one that includes both deformation and pairing correlations. Purpose: Here, we propose an efficient truncation scheme of the SM: starting from a pair condensate variationally defined by Hartree-Fock single-particle states and the particle-number conserved Bardeen-Cooper-Schrieffer (NBCS) approximation, we carry out projection of states with good angular momentum. Methods: After generating Hartree-Fock single-particle states with Kramers degeneracy in a SM space, we optimize the pair amplitudes in the NBCS by minimizing the energy, and then use linear algebra projection (LAP) of states with good angular momentum. Both NBCS and LAP are computationally fast. Results: Our calculations yield good agreement with full configuration-interaction SM calculations for low-lying states of transitional and rotational nuclei with axially symmetric and triaxial deformation in medium- and heavy-mass regions: 44,46,48 Ti, 48,50 Cr, 52 Fe, 60,62,64 Zn, 66,68 Ge, 68 Se, and 108,110 Xe. We predict low-lying states of 112–114 Ba and 116–120 Ce, nuclei difficult to reach by large-scale SM calculations. Conclusions: Both pair correlation and the configuration mixing between different intrinsic states play a key role in reproducing collectivity and shape coexistence, demonstrating the utility of this truncation scheme of the SM to study transitional and deformed nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Dissipative magnetohydrodynamics for nonresistive relativistic plasmas: An implicit second-order flux-conservative formulation with stiff relaxation

Based on a 14-moment closure for nonresistive (general-) relativistic viscous plasmas, here we describe a new numerical scheme that is able to handle all first-order dissipative effects (heat conduction, bulk and shear viscosities), as well the anisotropies induced by the presence of magnetic fields. The latter is parametrized in terms of a thermal gyrofrequency or, equivalently, a thermal Larmor radius and allows to correctly capture the thermal Hall effect. By solving an extended Israel-Stewart-like system for the dissipative quantities that enforces algebraic constraints via stiff-relaxation, we are able to cast all first-order dissipative terms in flux-divergence form. This allows us to apply traditional high-resolution shock capturing methods to the equations, making the system suitable for the numerical study of highly turbulent flows. We present several numerical tests to assess the robustness of our numerical scheme in flat spacetime. The 14-moment closure can seamlessly interpolate between the highly collisional limit found in neutron star mergers, and the highly anisotropic limit of relativistic Braginskii magnetohydrodynamics appropriate for weakly collisional plasmas in black-hole accretion problems. We believe that this new formulation and numerical scheme will be useful for a broad class of relativistic magnetized flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Multilevel Hierarchical Decomposition of Finite Element White Noise with Application to Multilevel Markov Chain Monte Carlo

In this work we develop a new hierarchical multilevel approach to generate Gaussian random field realizations in an algorithmically scalable manner that is well suited to incorporating into multilevel Markov chain Monte Carlo (MCMC) algorithms. This approach builds off of other partial differential equation (PDE) approaches for generating Gaussian random field realizations; in particular, a single field realization may be formed by solving a reaction-diffusion PDE with a spatial white noise source function as the right-hand side. While these approaches have been explored to accelerate forward uncertainty quantification tasks, e.g., multilevel Monte Carlo, the previous constructions are not directly applicable to multilevel MCMC frameworks which build fine-scale random fields in a hierarchical fashion from coarse-scale random fields. Our new hierarchical multilevel method relies on a hierarchical decomposition of the white noise source function in $L^2$ which allows us to form Gaussian random field realizations across multiple levels of discretization in a way that fits into multilevel MCMC algorithmic frameworks. After presenting our main theoretical results and numerical scaling results to showcase the utility of this new hierarchical PDE method for generating Gaussian random field realizations, this method is tested on a four-level MCMC algorithm to explore its feasibility.

algebraic multigrid↗