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At least 937 records · Page 52

A Flexible Power Method for Solving Infinite Dimensional Tensor Eigenvalue Problems

We propose a flexible power method for computing the leftmost, i.e., algebraically smallest, eigenvalue of an infinite dimensional tensor eigenvalue problem, $H x = \lambda x$, where the infinite dimensional symmetric matrix $H$ exhibits a translational invariant structure. We assume the smallest eigenvalue of $H$ is simple and apply a power iteration of $e^{-H}$ with the eigenvector represented in a compact way as a translational invariant infinite Tensor Ring (iTR). Hence, the infinite dimensional eigenvector can be represented by a finite number of iTR cores of finite rank. In order to implement this power iteration, we use a small parameter $t$ so that the infinite matrix-vector operation $e^{-Ht}x$ can efficiently be approximated by the Lie product formula, also known as Suzuki--Trotter splitting, and we employ a low rank approximation through a truncated singular value decomposition on the iTR cores in order to keep the cost of subsequent power iterations bounded. We also use an efficient way for computing the iTR Rayleigh quotient and introduce a finite size iTR residual which is used to monitor the convergence of the Rayleigh quotient and to modify the timestep $t$. In this paper, we discuss 2 different implementations of the flexible power algorithm and illustrate the automatic timestep adaption approach for several numerical examples.

Beeumen, Roel Van↗

First results of Ne shattered pellet injection for mitigating plasma disruption with full metal wall in EAST tokamak

Disruption mitigation poses a significant and unresolved challenge for ITER and future fusion reactor devices. To mitigate the effect of plasma disruption, a Shattered Pellet Injection (SPI) system has been developed and the first rapid shutdown experiments have been successfully performed in the Experimental Advanced Superconducting Tokamak with full metal wall. The experiments confirmed the system’s capability to inject 5 mm diameter neon (Ne) pellets at velocities ranging from 100 to 400 m s −1 , with a maximum injected quantity of 13.2 Pa m 3 . Compared to unmitigated disruptions, the total radiation power was significantly higher with the respective use of SPI and Massive Gas Injection (MGI). Additionally, the radiation distribution and divertor heat flux were compared between SPI and MGI methods. The results demonstrated that SPI exhibited shorter cooling time, stronger core radiation and more uniform poloidal radiation distribution compared to MGI, indicating deeper deposition using SPI. Furthermore, during plasma shutdown, the electron temperature and peak heat flux near outer divertor strike points were reduced by 40% and 50% respectively, with SPI, in comparison to MGI. These findings serve as a valuable reference for implementing SPI technology as the baseline approach for disruption mitigation in ITER.

EAST↗

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Density Matrix Implementation of the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi–Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi–Löwdin orbitals which are used to remove the self-interaction error in the Perdew–Zunger (PZ) framework. This transformation is solely determined by a set of points in space, called Fermi–Löwdin descriptors (FODs), and the occupied canonical orbitals or the density matrix. In this work, we provide a detailed workflow for the implementation of the FLOSIC method for removal of self-interaction error in DFT calculations in an orbital-by-orbital basis that takes advantage of the unitary invariant nature of the FLOSIC method. In this way, it is possible to cast the self-consistent energy minimization at fixed FODs in the same manner than standard Kohn–Sham with one additional term in the Kohn–Sham Hamiltonian that introduces the PZ self-interaction correction. Each energy minimization iteration is divided in two substeps, one for the density matrix and one for the FODs. Expressions for the effective Kohn–Sham matrix and FOD gradients are provided such that its implementation is suitable for most electronic structure codes. Here, we analyze the convergence characteristics of the algorithm and present applications for the evaluation of NMR shielding constants and real-time time-dependent DFT simulations based on the Liouville–von Neumann equation to calculate excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stochastic Optimization to Find Optimum Beginning-of-Life Core Configuration of Stable Salt Reactor with Online Refueling

A stochastic optimization method has been developed to find an optimum equilibrium cycle core configuration of the waste-burning stable salt reactor, which is a fast-spectrum molten salt reactor with frequent online refueling. An optimum core configuration was determined with the goal of minimizing radial power peaking. Because of the vast number of potential candidate core configurations, stochastic optimization was applied based on simulated annealing and an additional acceleration method, which screened out unpromising core configurations. It has been demonstrated that the developed stochastic optimization method successfully finds the optimal core configuration regardless of the initial guess and outperforms the gradient descent approach. In addition, it has been observed that the use of a so-called out-in core configuration as the initial guess speeds up convergence of the iterative solution more than five times. Based on the searched optimum equilibrium cycle core configuration, new beginning-of-life (BOL) core configurations have been developed. In conclusion, the new BOL core configurations will be used in developing optimum refueling strategies.

Moltex static salt reactor↗

Characterization of Large Batch 14YWT Heat (NFA-2) for JOYO Irradiations (Rev.1)

The development and deployment of advanced cladding materials in advanced reactors requires the collection of relevant performance data for each cladding concept. Novel cladding concepts typically undergo significant innovation and iteration over the course of their development, and intention should be given to providing a snapshot of present performance. Thus, a modern heat of the nanostructured ferritic alloy (NFA) 14YWT is produced using state-of-the-art procedures for impurity minimization combined with thermomechanical processing methods designed to optimize fracture toughness, tensile strength, and ductility. This new heat of 14YWT, NFA-2, will provide the Advanced Fuels Campaign with adequate material for upcoming irradiation and mechanical testing campaigns. This report outlines procurement of new gas atomized 14YWT powder, production of four new bars of 14YWT, and subsequent mechanical and microstructural property characterization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Physics-based adaptivity of a spectral method for the Vlasov–Poisson equations based on the asymmetrically-weighted Hermite expansion in velocity space

We propose a spectral method for the 1D-1V Vlasov–Poisson system where the discretization in velocity space is based on asymmetrically-weighted Hermite functions, dynamically adapted via a scaling α and shifting u of the velocity variable. Specifically, at each time instant an adaptivity criterion selects new values of α and u based on the numerical solution of the discrete Vlasov–Poisson system obtained at that time step. Once the new values of the Hermite parameters α and u are fixed, the Hermite expansion is updated and the discrete system is further evolved for the next time step. The procedure is applied iteratively over the desired temporal interval. The key aspects of the adaptive algorithm are: the map between approximation spaces associated with different values of the Hermite parameters that preserves total mass, momentum and energy; and the adaptivity criterion to update α and u based on physics considerations relating the Hermite parameters to the average velocity and temperature of each plasma species. For the discretization of the spatial coordinate, we rely on Fourier functions and use the implicit midpoint rule for time stepping. The resulting numerical method possesses intrinsically the property of fluid-kinetic coupling, where the low-order terms of the expansion are akin to the fluid moments of a macroscopic description of the plasma, while kinetic physics is retained by adding more spectral terms. Moreover, the scheme features conservation of total mass, momentum and energy associated in the discrete, for periodic boundary conditions. A set of numerical experiments confirms that the adaptive method outperforms the non-adaptive one in terms of accuracy and stability of the numerical solution.

97 MATHEMATICS AND COMPUTING↗

Gapped-filtering for efficient Chebyshev expansion of the density projection operator

In this paper, we develop the gapped-filtering method, whereby a short Chebyshev expansion accurately represents the density-matrix operator. The method optimizes the Chebyshev coefficients to give the correct density matrix at all energies except within the gapped region where there are no eigenstates. Gapped filtering reduces the number of required terms in the Chebyshev expansion compared to traditional expansion methods, as long as one knows or can determine efficiently the HOMO and LUMO positions. The reduction is especially noticeable (factors of 2-3) when high accuracy is sought. To exemplify the method, we use gapped-filtering to increase the efficiency of stochastic-GW calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Recent DIII-D progress toward validating models of tungsten erosion, re-deposition, and migration for application to next-step fusion devices

Abstract Fundamental mechanisms governing the erosion and prompt re-deposition of tungsten impurities in tokamak divertors are identified and analyzed to inform the lifetime of tungsten plasma-facing components in ITER and other future devices. Various experiments conducted at DIII-D to benchmark predictive models are presented, leveraging the DiMES removable sample exposure probe capability and the Metal Rings Campaign, in which toroidally symmetric rows of tungsten-coated tiles were installed in the DIII-D divertor. In tokamak divertors, the width of the electric sheath is of the order of the main ion Larmor radius, and a vast majority of sputtered tungsten impurities are typically ionized within the sheath. Therefore, W prompt redeposition is mainly governed by the ratio of the characteristic ionization mean-free path of neutral tungsten to the width of the sheath. In-situ monitoring of the prompt redeposition of tungsten impurities in divertors is demonstrated via the use of WII/WI line ratios and the ionizations/photon (S/XB) method in L-mode discharges. Even with this relatively limited set of emission measurements, net erosion measurements were found to be a consistent upper bound to an analytic scaling based on the ratio of the W ionization length, λ iz , and the width of the magnetic sheath rather than the ratio of λ iz and the W + gyro-radius. In the far-scrape-off layer (SOL) of the ITER divertor, however, it is calculated that the measurement of photon emissions associated with the ionization of tungsten impurities up to W 5 + may be required. Finally, W deposition patterns on DiMES collector probes, interpreted via DIVIMP-WallDYN modelling, reveal the key roles of progressive W erosion/re-deposition staps and E × B drifts in regulating long-range high-Z material migration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Estimation of conditional cumulative incidence functions under generalized semiparametric regression models with missing covariates, with application to analysis of biomarker correlates in vaccine trials

Herein, this article presents generalized semiparametric regression models for conditional cumulative incidence functions with competing risks data when covariates are missing by sampling design or happenstance. A doubly robust augmented inverse probability weighted (AIPW) complete-case approach to estimation and inference is investigated. This approach modifies IPW complete-case estimating equations by exploiting the key features in the relationship between the missing covariates and the phase-one data to improve efficiency. An iterative numerical procedure is derived to solve the nonlinear estimating equations. The asymptotic properties of the proposed estimators are established. A simulation study examining the finite-sample performances of the proposed estimators shows that the AIPW estimators are more efficient than the IPW estimators. The developed method is applied to the RV144 HIV-1 vaccine efficacy trial to investigate vaccine-induced IgG binding antibodies to HIV-1 as correlates of acquisition of HIV-1 infection while taking account of whether the HIV-1 sequences are near or far from the HIV-1 sequences represented in the vaccine construct.

97 MATHEMATICS AND COMPUTING↗

Global Explainability of A Deep Abstaining Classifier for Cancer Pathology Reports

We present a global explainability method to characterize sources of errors in a real-world multitask deep abstaining classifier (DAC), in the context of cancer histology prediction. Our multitask classifier, currently deployed for automated annotation of cancer pathology reports from NCI-SEER registries, was trained and evaluated on 1.04 million hand-annotated samples and makes simultaneous predictions of cancer site, subsite, histology, laterality, and behavior for each report. The DAC framework enables the model to abstain on ambiguous reports and confusing classes to achieve the target accuracy on the retained (non-abstained) samples, but at the cost of decreased coverage. Requiring 97% accuracy on the histology task caused our model to retain only 22% of all samples, mostly the less ambiguous and common classes. Local explainability with the GradInp technique provided a computationally efficient way of obtaining contextual reasoning for hundreds of thousands of individual predictions. Our method, involving dimensionality reduction of approximately 13000 aggregated local explanations (ALE), offers a tractable path to true global explainability. It enabled identification of sources of errors in histology classification, globally, as hierarchical complexity among classes, label noise, insufficient information, and conflicting evidence. This suggests several strategies for iterative improvement of our DAC, including well-designed exclusion criteria, focused annotation, and reduced penalties for errors involving hierarchically related classes.

59 BASIC BIOLOGICAL SCIENCES↗

Multiphysics Co-Optimization Design and Analysis of Double-Side Cooled Silicon Carbide-Based Power Module: Preprint

With the rapid growth of Electric Vehicles (EVs) and Hybrid Electric Vehicles (HEVs), much more rigorous design targets have been set for automotive power electronics, including high power density, high reliability, and low cost. Novel power module and inverter technologies based on wide bandgap (WEG) semiconductors have been developed to meet these design targets, while providing optimal power semiconductor operating temperature and promising thermomechanical performance. Compared with conventional cooling techniques which are normally applied only on one side of power module, double-side cooling approach is now believed to be the solution to enable high power density and low thermal resistance of WEG semiconductor-based power electronics. In this work, we develop a three-phase power module that is double-sided cooled using dielectric fluid jet impingement. In each phase, four silicon carbide (SiC) power semiconductors are bonded to copper busbars without electrical insulation layers. A finite element analysis (FEA) model is created for thermal and thermomechanical analysis. Based on FEA modeling results, we select particular dimensions for a parametric study to optimize thermal and mechanical performance. Using a multi-objective genetic algorithm (MOGA)-based optimization method, we have minimized the maximum junction temperature and thermal stresses within the power module. The multiphysics co-optimization approach has enabled an efficient design process of power modules with greatly reduced computational cost, as compared to conventional processes that rely on exhaustive numerical simulations and iterations.

ADVANCED PROPULSION SYSTEMS↗

Multigrid Reduction in Time for Chaotic Dynamical Systems

As CPU clock speeds have stagnated and high performance computers continue to have ever higher core counts, increased parallelism is needed to take advantage of these new architectures. Traditional serial time-marching schemes can be a significant bottleneck, as many types of simulations require large numbers of time-steps which must be computed sequentially. Parallel-in-time schemes, such as the Multigrid Reduction in Time (MGRIT) method, remedy this by parallelizing across time-steps and have shown promising results for parabolic problems. However, chaotic problems have proved more difficult, since chaotic initial value problems (IVPs) are inherently ill-conditioned. MGRIT relies on a hierarchy of successively coarser time-grids to iteratively correct the solution on the finest time-grid, but due to the nature of chaotic systems, small inaccuracies on the coarser levels can be greatly magnified and lead to poor coarse-grid corrections. Here we introduce a modified MGRIT algorithm based on an existing quadratically converging nonlinear extension to the multigrid Full Approximation Scheme (FAS), as well as a novel time-coarsening scheme. Together, these approaches better capture long-term chaotic behavior on coarse-grids and greatly improve convergence of MGRIT for chaotic IVPs. Further, we introduce a novel low-memory variant of the algorithm for solving chaotic PDEs with MGRIT which not only solves the IVP, but also provides estimates for the unstable Lyapunov vectors of the system. Finally, we provide supporting numerical results for the Lorenz system and demonstrate parallel speedup for the chaotic Kuramoto–Sivashinsky PDE over a significantly longer time-domain than in previous works.

97 MATHEMATICS AND COMPUTING↗

AGGREGATE: dAta-driven modelinG preservinG contRollable dEr for outaGe mAnagemenT and rEsiliency (Report for Task 10: Controllability and Observability Analysis (Deliverable D7))

It is common to have less than full observability for distribution systems, as the number of available measurements are not sufficient. Considering increasing penetration of distributed energy resources (DERs), it is imperative to understand and control distribution systems better. Developed for the transmission system, the original numerical observability analysis methods were based on the canonical DC Power Flow (DC-PF) model. However, the DC-PF model is ill-suited for the distribution system in which line resistance to reactance (R/X) ratios can be near unity. In this report, we apply the non-iterative Observability Test (OT) and Observable Island Identification Procedure (OIIP) in to the gain matrix from the distribution system state estimator. Because sensors are few in distribution systems, pseudo-measurements based on historical load profiles and zero-injection virtual measurements are often employed to ensure observability. However, both the observability and the accuracy of the state estimates are uncertain when historical data is limited/unavailable.

42 ENGINEERING↗

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗

A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

Abstract Accelerated inorganic synthesis remains a significant challenge in the search for novel, functional materials. Many of the principles which enable “synthesis by design” in synthetic organic chemistry do not exist in solid-state chemistry, despite the availability of extensive computed/experimental thermochemistry data. In this work, we present a chemical reaction network model for solid-state synthesis constructed from available thermochemistry data and devise a computationally tractable approach for suggesting likely reaction pathways via the application of pathfinding algorithms and linear combination of lowest-cost paths in the network. We demonstrate initial success of the network in predicting complex reaction pathways comparable to those reported in the literature for YMnO 3 , Y 2 Mn 2 O 7 , Fe 2 SiS 4 , and YBa 2 Cu 3 O 6.5 . The reaction network presents opportunities for enabling reaction pathway prediction, rapid iteration between experimental/theoretical results, and ultimately, control of the synthesis of solid-state materials.

36 MATERIALS SCIENCE↗

Leveraging Randomized Compiling for the QITE Algorithm

The success of the current generation of Noisy Intermediate-Scale Quantum (NISQ) hardware shows that quantum hardware may be able to tackle complex problems even without error correction. One outstanding issue is that of coherent errors arising from the increased complexity of these devices. These errors can accumulate through a circuit, making their impact on algorithms hard to predict and mitigate. Iterative algorithms like Quantum Imaginary Time Evolution are susceptible to these errors. This article presents the combination of both noise tailoring using Randomized Compiling and error mitigation with a purification. We also show that Cycle Benchmarking gives an estimate of the reliability of the purification. We apply this method to the Quantum Imaginary Time Evolution of a Transverse Field Ising Model and report an energy estimation and a ground state infidelity both below 1\%. Our methodology is general and can be used for other algorithms and platforms. We show how combining noise tailoring and error mitigation will push forward the performance of NISQ devices.

Ville, Jean-Loup↗

Randomized Preconditioned Solvers for Strong Constraint 4D-Var Data Assimilation

The Strong Constraint 4D Variational (SC-4DVAR) data assimilation method is widely used in climate and weather applications. SC-4DVAR involves solving a minimization problem to compute the maximum a posteriori estimate, which we tackle using the Gauss-Newton method. The computation of the descent direction is expensive since it involves the solution of a large-scale and potentially ill-conditioned linear system, solved using the preconditioned conjugate gradient (PCG) method. Here, to address this cost, we efficiently construct scalable preconditioners using three different randomization techniques, which all rely on a certain low-rank structure involving the Gauss-Newton Hessian. The proposed techniques come with theoretical guarantees on the condition number, and at the same time, are amenable to parallelization. We also develop an adaptive approach to estimate the sketch size and choose between the reuse or recomputation of the preconditioner. We demonstrate the performance and effectiveness of our methodology on two representative model problems—the Burgers and barotropic vorticity equation—showing a drastic reduction in both the number of PCG iterations and the number of Gauss-Newton Hessian products after including the preconditioner construction cost.

Gauss-Newton↗