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At least 505 records · Page 28

Heuristic Area Cost Estimation for Observational Coverage Schedulers

This paper presents a comparison of heuris- tics used to estimate the amount of time it would take for a spacecraft to image an area using Boustrophedon decomposition (Choset and Pignon 1998). Machine learning tech- niques are used to characterize algorithmic performance of coverage algorithms. It is shown that an ordinary least-squares linear model is among the most accurate in a set of constant and linear order regression models both in terms of memory consumption and schedule duration. These are demonstrated using the ASPEN planning system (Fukunaga et al. 1997) on the Eagle Eye domain.

Knight, Russell↗

Rolling Horizon with K-Position Search Method for Strategic Deconfliction of Package Delivery UAS

In this research, the strategic deconfliction of unmanned aircraft systems for an urban package delivery environment with two depots and multiple drop-off locations is studied. This research aims to formulate a mathematical model to compute both the departure sequence and scheduled time of departure for each unmanned aircraft system at a depot, considering temporal constraints at en-route crossing waypoints and depots for strategic deconfliction. However, the problem formulation results in an NP-hard mixed-integer nonlinear programming problem for the global optimal solution, so instead, a "rolling horizon with𝑘-position search"heuristic method is developed. The simulation studies show that an increase in the value of𝑘(the parameter used to determine the size of the local neighborhood) reduces the average ground delay at the cost of an increase in the computation time for a given problem size. The study also shows an order of magnitude increase in the maximum number of flights scheduled with the integration of rolling horizon (time decomposition) compared to those without the integration of rolling horizon in the heuristic algorithm for a given computation time cut off.

UTM↗

Collective neutrino oscillations on a quantum computer with hybrid quantum-classical algorithm

We simulate the time evolution of collective neutrino oscillations in two-flavor settings on a quantum computer. We explore the generalization of Trotter-Suzuki approximation to time-dependent Hamiltonian dynamics. The trotterization steps are further optimized using the Cartan decomposition of two-qubit unitary gates U ϵ SU(4) in the minimum number of controlled-NOT (CNOT) gates making the algorithm more resilient to the hardware noise. As a result, a more efficient hybrid quantum-classical algorithm is also explored to solve the problem on noisy intermediate-scale quantum devices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Low-rank factorization of electron integral tensors and its application in electronic structure theory

In this letter, we introduce the reverse Cuthill-McKee (RCM) algorithm, which is often used for the bandwidth reduction of sparse tensors, to transform the two-electron integral tensors to their block diagonal forms. By further applying the pivoted Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates the low-rank factorization of the high-dimensional tensor contractions that are usually encountered in post-Hartree-Fock calculations. In this letter, we discuss the second-order Møller-Plesset (MP2) method and linear coupled- cluster model with doubles (L-CCD) as two simple examples to demonstrate the efficiency of the RCM-CD technique in representing two-electron integrals in a compact form.

electronic structure theory↗

Paradeisos: A perfect hashing algorithm for many-body eigenvalue problems

Here, we describe an essentially perfect hashing algorithm for calculating the position of an element in an ordered list, appropriate for the construction and manipulation of many-body Hamiltonian, sparse matrices. Each element of the list corresponds to an integer value whose binary representation reflects the occupation of single-particle basis states for each element in the many-body Hilbert space. The algorithm replaces conventional methods, such as binary search, for locating the elements of the ordered list, eliminating the need to store the integer representation for each element, without increasing the computational complexity. Combined with the “checkerboard” decomposition of the Hamiltonian matrix for distribution over parallel computing environments, this leads to a substantial savings in aggregate memory. While the algorithm can be applied broadly to many-body, correlated problems, we demonstrate its utility in reducing total memory consumption for a series of fermionic single-band Hubbard model calculations on small clusters with progressively larger Hilbert space dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Stochastic scheduling of generating units with weekly energy storage: A hybrid decomposition approach

We propose a solution method for the large-scale stochastic unit commitment (SUC) problem with weekly-dispatched energy storage and significant weather-dependent stochastic generating capacity. Weekly storage facilities that mostly charge during weekends and discharge during weekdays require a weekly scheduling of generating units, which result in a large-scale optimization problem. This SUC problem is formulated as a two-stage stochastic model and we use the conditional value-at-risk as a risk measure. Using a Benders framework, the proposed solution method decomposes the problem into a mixed-integer linear master problem and linear and continuous subproblems. The master problem corresponds to the first-stage decisions throughout the week and includes all the commitment (binary) variables and their corresponding constraints. The subproblems correspond to the actual dispatch of the generating units on a weekly basis. Based on the success of column-and-constraint generation algorithms to solve robust optimization problems, we improve the low communication between the master problem and the subproblems in the standard Benders decomposition by adding primal variables and constraints from the subproblems to the master problem, which provides a better approximation of the recourse function. Furthermore, our computational experiments demonstrate the effectiveness of the proposed decomposition method using an instance of the South Carolina synthetic system with 90 generating units under 40 scenarios.

25 ENERGY STORAGE↗

A Scalable Mixed-Integer Decomposition Method for Security-Constrained Optimal Power Flow with Complementarity Constraints

This project aimed to develop a scalable algorithm for security-constrained optimal power flow (SCOPF) under contingency scenarios. In particular, the SCOPF problem targeted in the GO Competition is challenging because of the nonconvexity, its nonsmoothness, and the problem size, which increases with the number of contingency events. Complementarity constraints imposed in post-contingency variables are particularly challenging because they lead to a violation of constraint qualifications at any feasible point.

97 MATHEMATICS AND COMPUTING↗

Noise suppression for dual-energy CT via penalized weighted least-square optimization with similarity-based regularization

Purpose: Dual-energy CT (DECT) expands applications of CT imaging in its capability to decompose CT images into material images. However, decomposition via direct matrix inversion leads to large noise amplification and limits quantitative use of DECT. Their group has previously developed a noise suppression algorithm via penalized weighted least-square optimization with edge-preservation regularization (PWLS-EPR). In this paper, the authors improve method performance using the same framework of penalized weighted least-square optimization but with similarity-based regularization (PWLS-SBR), which substantially enhances the quality of decomposed images by retaining a more uniform noise power spectrum (NPS). Methods: The design of PWLS-SBR is based on the fact that averaging pixels of similar materials gives a low-noise image. For each pixel, the authors calculate the similarity to other pixels in its neighborhood by comparing CT values. Using an empirical Gaussian model, the authors assign high/low similarity value to one neighboring pixel if its CT value is close/far to the CT value of the pixel of interest. These similarity values are organized in matrix form, such that multiplication of the similarity matrix to the image vector reduces image noise. The similarity matrices are calculated on both high- and low-energy CT images and averaged. In PWLS-SBR, the authors include a regularization term to minimize the L-2 norm of the difference between the images without and with noise suppression via similarity matrix multiplication. By using all pixel information of the initial CT images rather than just those lying on or near edges, PWLS-SBR is superior to the previously developed PWLS-EPR, as supported by comparison studies on phantoms and a head-and-neck patient. Results: On the line-pair slice of the Catphan{sup ©}600 phantom, PWLS-SBR outperforms PWLS-EPR and retains spatial resolution of 8 lp/cm, comparable to the original CT images, even at 90% reduction in noise standard deviation (STD). Similar performance on spatial resolution is observed on an anthropomorphic head phantom. In addition, results of PWLS-SBR show substantially improved image quality due to preservation of image NPS. On the Catphan{sup ©}600 phantom, NPS using PWLS-SBR has a correlation of 93% with that via direct matrix inversion, while the correlation drops to −52% for PWLS-EPR. Electron density measurement studies indicate high accuracy of PWLS-SBR. On seven different materials, the measured electron densities calculated from the decomposed material images using PWLS-SBR have a root-mean-square error (RMSE) of 1.20%, while the results of PWLS-EPR have a RMSE of 2.21%. In the study on a head-and-neck patient, PWLS-SBR is shown to reduce noise STD by a factor of 3 on material images with image qualities comparable to CT images, whereas fine structures are lost in the PWLS-EPR result. Additionally, PWLS-SBR better preserves low contrast on the tissue image. Conclusions: The authors propose improvements to the regularization term of an optimization framework which performs iterative image-domain decomposition for DECT with noise suppression. The regularization term avoids calculation of image gradient and is based on pixel similarity. The proposed method not only achieves a high decomposition accuracy, but also improves over the previous algorithm on NPS as well as spatial resolution.

60 APPLIED LIFE SCIENCES↗

Data Analysis with Graphical Models: Software Tools

Probabilistic graphical models (directed and undirected Markov fields, and combined in chain graphs) are used widely in expert systems, image processing and other areas as a framework for representing and reasoning with probabilities. They come with corresponding algorithms for performing probabilistic inference. This paper discusses an extension to these models by Spiegelhalter and Gilks, plates, used to graphically model the notion of a sample. This offers a graphical specification language for representing data analysis problems. When combined with general methods for statistical inference, this also offers a unifying framework for prototyping and/or generating data analysis algorithms from graphical specifications. This paper outlines the framework and then presents some basic tools for the task: a graphical version of the Pitman-Koopman Theorem for the exponential family, problem decomposition, and the calculation of exact Bayes factors. Other tools already developed, such as automatic differentiation, Gibbs sampling, and use of the EM algorithm, make this a broad basis for the generation of data analysis software.

Buntine, Wray L.↗

A Domain Decomposition Parallelization of the Fast Marching Method

In this paper, the first domain decomposition parallelization of the Fast Marching Method for level sets has been presented. Parallel speedup has been demonstrated in both the optimal and non-optimal domain decomposition case. The parallel performance of the proposed method is strongly dependent on load balancing separately the number of nodes on each side of the interface. A load imbalance of nodes on either side of the domain leads to an increase in communication and rollback operations. Furthermore, the amount of inter-domain communication can be reduced by aligning the inter-domain boundaries with the interface normal vectors. In the case of optimal load balancing and aligned inter-domain boundaries, the proposed parallel FMM algorithm is highly efficient, reaching efficiency factors of up to 0.98. Future work will focus on the extension of the proposed parallel algorithm to higher order accuracy. Also, to further enhance parallel performance, the coupling of the domain decomposition parallelization to the G(sub 0)-based parallelization will be investigated.

Herrmann, M.↗

Asynchronous and Load-Balanced Union-Find for Distributed and Parallel Scientific Data Visualization and Analysis

We present a novel distributed union-find algorithm that features asynchronous parallelism and k-d tree based load balancing for scalable visualization and analysis of scientific data. Applications of union-find include level set extraction and critical point tracking, but distributed union-find can suffer from high synchronization costs and imbalanced workloads across parallel processes. In this study, we prove that global synchronizations in existing distributed union-find can be eliminated without changing final results, allowing overlapped communications and computations for scalable processing. We also use a k-d tree decomposition to redistribute inputs, in order to improve workload balancing. We benchmark the scalability of our algorithm with up to 1,024 processes using both synthetic and application data. Here, we demonstrate the use of our algorithm in critical point tracking and super-level set extraction with high-speed imaging experiments and fusion plasma simulations, respectively.

97 MATHEMATICS AND COMPUTING↗

Speedup of UEDGE Parameter Scans Using Machine-Learning Optimized OpenMP Parallelization and a Continuation Solver

This article presents the OpenMP parallelization of the preconditioning Jacobian assembly and right‐hand side residual evaluation in UEDGE. A continuation algorithm, utilizing the internal NKSOL implicit Jacobian‐Free Newton‐Krylov solver to efficiently scan physical parameters, is also presented. The implemented parallelization reduces the computational time for a benchmark scan run on 32 threads by compared to the serial version when using trained random forest regression models to identify the optimal decomposition of the system of equations. Random forest regression models applied to the UEDGE time‐dependent and continuation solver algorithms did not yield meaningful improvement in computational performance. A benchmark DIII‐D gas injection rate scan in the 0.35–0.75 kA interval, performed on a test cluster using the parallelized code and continuation solver, produced 1066 steady‐state solutions with a 22 s average wall‐clock computational time per steady‐state solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A novel partitioning method for block-structured adaptive meshes

We propose a novel partitioning method for block-structured adaptive meshes utilizing the meshless Lagrangian particle concept. With the observation that an optimum partitioning has high analogy to the relaxation of a multi-phase fluid to steady state, physically motivated model equations are developed to characterize the background mesh topology and are solved by multi-phase smoothed-particle hydrodynamics. In contrast to well established partitioning approaches, all optimization objectives are implicitly incorporated and achieved during the particle relaxation to stationary state. Distinct partitioning sub-domains are represented by colored particles and separated by a sharp interface with a surface tension model. In order to obtain the particle relaxation, special viscous and skin friction models, coupled with a tailored time integration algorithm are proposed. Numerical experiments show that the present method has several important properties: generation of approximately equal-sized partitions without dependence on the mesh-element type, optimized interface communication between distinct partitioning sub-domains, continuous domain decomposition which is physically localized and implicitly incremental. Therefore it is particularly suitable for load-balancing of high-performance CFD simulations.

97 MATHEMATICS AND COMPUTING↗

Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space

Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration interaction (CI) references. Recent algorithmic advances in the CI framework, enabled by the small-tensor-product (STP) decomposition approach, have dramatically extended the tractable size of the configuration space, making numerically exact CI calculations feasible in large active spaces previously beyond reach. In this paper, we employ the recently developed STP-CI framework to perform large-scale numerically exact CI calculations and directly benchmark relativistic coupled cluster and density matrix renormalization group methods. Definitive benchmarking of approximate relativistic electronic structure methods is ensured through the application of the gap theorem, which provides rigorous error bounds on the CI reference and establishes a controlled standard for assessing accuracy, variationality, and convergence.

Chemical calculations↗

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Natural orbitals are often used to achieve a more compact representation of correlated wave-functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the state density matrix instead of the canonical Hartree–Fock orbitals results in smaller errors when the same fraction of virtual space is frozen. This strategy, termed frozen natural orbital (FNO) approach, is effective in reducing the cost of regular coupled-cluster (CC) calculations and some multistate methods, such as EOM-IP-CC (equation-of-motion CC for ionization potentials). This contribution extends the FNO approach to the EOM-SF-CC ansatz (EOM-CC with spin-flip). In contrast to EOM-IP-CCSD, EOM-SF-CCSD relies on high-spin open-shell references. Using FNOs computed for an open-shell reference leads to an erratic behavior of the EOM-SF-CC energies and properties due to an inconsistent truncation of the α and β orbital spaces. A general solution to problems arising in the EOM-CC calculations utilizing open-shell references, termed OSFNO (open-shell FNO), is proposed. Furthermore, by means of singular value decomposition (SVD) of the overlap matrix of the α and β orbitals, the OSFNO algorithm identifies the corresponding orbitals and determines virtual orbitals corresponding to the singly occupied space. This is followed by SVD of the singlet part of the state density matrix in the remaining virtual orbital subspace. The so-computed FNOs preserve the spin purity of the open-shell orbital subspace to the extent allowed by the original reference, thus facilitating a safe truncation of the virtual space. The performance of OSFNO is benchmarked for selected diradicals and triradicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Turbulent flow characteristics in an 84-pin rod bundle for typical and damaged spacer grids

Hexagonal rod bundles arranged in a tightly packed triangular lattice are extensively used for heat transfer and energy generation applications. Staggered spacer grids are used to maintain the structural integrity of gas-cooled fast reactor (GFR) fuel assemblies, while inducing localized turbulence in flow. Damage to these spacer grids results in a disruption of flow fields within these hexagonal fuel bundles. Experimental flow visualizations are critical to identify the differences in local flow properties that the structural damage may cause. This experimental research investigates the flow-field characteristics at a near-wall and center plane in a prototypical 84-pin GFR fuel assembly. Newly installed typical spacers and spacers subject to naturally occurring damage due to material degradation over prolonged experimentation were investigated. Velocity fields were acquired by utilizing the matched-index-of-refraction method to obtain time-resolved particle image velocimetry measurements for a Reynolds number of 12 000. Reynolds decomposition statistical results divulged differences in the time-averaged velocity, velocity fluctuations, flow anisotropy, and Reynolds stress distributions. Galilean decomposition demarcated the influence of spacer grid damage on the velocity fields. To extract turbulent structures and elucidate mechanisms of flow instabilities, proper orthogonal decomposition analysis was employed. Reduced order flow reconstructions enabled the application of vortex identification algorithms to determine the spatial and statistical characteristics of vortices generated. This research work provides unique experimental data on the spacer grid condition-dependent flow. The results offer a deeper understanding of fluid dynamics behavior to support GFR rod bundle design efforts and computational fluid dynamics model validation.

36 MATERIALS SCIENCE↗

Optimal Iterative Method for Network Utility Maximization with Intertemporal Constraints

Network utility maximization (NUM) has been widely used to solve the optimal resource allocation problem in wireless network and power systems. The network planner aims to allocate generation and demand over producers and consumers such that social welfare is maximized while supply and demand are balanced, and network constraints such as branch capacity constraints are satisfied. However, when taking into account dynamics of agents, such as ramp rate constraints on power output for suppliers and impact of cumulative prior consumption on current demand for consumers, a single-period formulation is not sufficient. We propose an iterative method for the multi-period NUM with intertemporal constraints based on dual decomposition. It features a price iteration scheme that achieves optimal social welfare, and the algorithm is guaranteed to converge if proper concavity condition holds. We illustrate the iterative algorithm by power system examples. It is shown that similar to locational marginal price (LMP) in power systems, time-varying congestion prices arise when there exists binding branch constraints. Simulation results also demonstrate that there is increase in social welfare compared to a single-period formulation.

Ma, Ke↗

Hyper-Differential Sensitivity Analysis of Uncertain Parameters in PDE-Constrained Optimization

Many problems in engineering and sciences require the solution of large scale optimization constrained by partial differential equations (PDEs). Though PDE-constrained optimization is itself challenging, most applications pose additional complexity, namely, uncertain parameters in the PDEs. Uncertainty quantification (UQ) is necessary to characterize, prioritize, and study the influence of these uncertain parameters. Sensitivity analysis, a classical tool in UQ, is frequently used to study the sensitivity of a model to uncertain parameters. In this article, we introduce "hyper-differential sensitivity analysis" which considers the sensitivity of the solution of a PDE-constrained optimization problem to uncertain parameters. Our approach is a goal-oriented analysis which may be viewed as a tool to complement other UQ methods in the service of decision making and robust design. We formally define hyper-differential sensitivity indices and highlight their relationship to the existing optimization and sensitivity analysis literatures. Assuming the presence of low rank structure in the parameter space, computational efficiency is achieved by leveraging a generalized singular value decomposition in conjunction with a randomized solver which converts the computational bottleneck of the algorithm into an embarrassingly parallel loop. Two multi-physics examples, consisting of nonlinear steady state control and transient linear inversion, demonstrate efficient identification of the uncertain parameters which have the greatest influence on the optimal solution.

97 MATHEMATICS AND COMPUTING↗