We propose a method for optimizing the geometry of a freeform lens to redirect the light emitted from an extended source into a desired irradiance distribution. We utilize a gradient-based optimization approach with MITSUBA 3, an algorithmic differentiable non-sequential ray tracer that allows us to obtain the gradients of the freeform surface parameters with respect to the produced irradiance distribution. To prevent the optimizer from getting trapped in local minima, we gradually increase the number of degrees of freedom of the surface by using Truncated Hierarchical B-splines (THB-splines) during optimization. The refinement locations are determined by analyzing the gradients of the surface vertices. We first design a freeform using a collimated beam (zero-etendue source) for a complex target distribution to demonstrate the method’s effectiveness. Then, we demonstrate the ability of this approach to create a freeform that can project the light of an extended Lambertian source into a prescribed target distribution.

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In recent years, quantum Boltzmann methods have gained more and more interest as they might provide a viable path toward solving fluid dynamics problems on quantum computers once this emerging compute technology has matured and fault-tolerant many-qubit systems become available. The major challenge in developing a start-to-end quantum algorithm for the Boltzmann equation consists in encoding relevant data efficiently in quantum bits (qubits) and formulating the streaming, collision and reflection steps as one comprehensive unitary operation. The current literature on quantum Boltzmann methods mostly proposes data encodings and quantum primitives for individual phases of the pipeline, assuming that they can be combined to a full algorithm. In this paper, we disprove this assumption by showing that for encodings commonly discussed in the literature, either the collision or the streaming step cannot be unitary. Building on this landmark result, we propose a novel encoding in which the number of qubits used to encode the velocity depends on the number of time steps one wishes to simulate, with the upper bound depending on the total number of grid points. In light of the non-unitarity result established for existing encodings, our encoding method is to the best of our knowledge the only one currently known that can be used for a start-to-end quantum Boltzmann solver where both the collision and the streaming step are implemented as a unitary operation.

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Power flow (PF) analysis is a foundational computational method to study the flow of power in an electrical network. This analysis involves solving a set of non-linear and non-convex differential-algebraic equations. State-of-the-art solvers for PF analysis, therefore, face challenges with scalability and convergence, specifically for large-scale and/or ill-conditioned cases characterized by high penetration of renewable energy sources, among others. The adiabatic quantum computing paradigm has been proven to efficiently find solutions for combinatorial problems in the noisy intermediate-scale quantum (NISQ) era, and it can potentially address the limitations posed by state-of-the-art PF solvers. For the first time, we propose a novel adiabatic quantum computing approach for efficient PF analysis. Our key contributions are (i) a combinatorial PF algorithm and a modified version that aligns with the principles of PF analysis, termed the adiabatic quantum PF algorithm (AQPF), both of which use Quadratic Unconstrained Binary Optimization (QUBO) and Ising model formulations; (ii) a scalability study of the AQPF algorithm; and (iii) an extension of the AQPF algorithm to handle larger problem sizes using a partitioned approach. Numerical experiments are conducted using different test system sizes on D-Wave’s Advantage™ quantum annealer, Fujitsu’s digital annealer V3, D-Wave’s quantum-classical hybrid annealer, and two simulated annealers running on classical computer hardware. The reported results demonstrate the effectiveness and high accuracy of the proposed AQPF algorithm and its potential to speed up the PF analysis process while handling ill-conditioned cases using quantum and quantum-inspired algorithms.@en

Parallel computing is omnipresent in today's scientific computer landscape, starting at multicore processors in desktop computers up to massively parallel clusters. While domain decomposition methods have a long tradition in computational mechanics to decompose spatial problems into multiple subproblems that can be solved in parallel, advancing solution schemes for dynamics or quasi-statics are inherently serial processes. For quasi-static simulations, however, there is no accumulating ‘time’ discretization error, hence an alternative approach is required. In this paper, we present an Adaptive Parallel Arc-Length Method (APALM). By using a domain parametrization of the arc-length instead of time, the multi-level error for the arc-length parametrization is formed by the load parameter and the solution norm. Given coarse approximations of arc-length intervals, finer corrections enable the parallelization of the presented method. This results in an arc-length method that is parallel within a branch and inherently adaptive. This concept is easily extended for bifurcation problems. The performance of the method is demonstrated using isogeometric Kirchhoff-Love shells on problems with snap-through and pitch-fork instabilities and applied to the problem of a snapping meta-material. These results show that parallel corrections are performed in a fraction of the time of the serial initialization, achievable on desktop scale.@en

Mesh adaptivity is a technique to provide detail in numerical solutions without the need to refine the mesh over the whole domain. Mesh adaptivity in isogeometric analysis can be driven by Truncated Hierarchical B-splines (THB-splines) which add degrees of freedom locally based on finer B-spline bases. Labeling of elements for refinement is typically done using residual-based error estimators. In this paper, an adaptive meshing workflow for isogeometric Kirchhoff–Love shell analysis is developed. This framework includes THB-splines, mesh admissibility for combined refinement and coarsening and the Dual-Weighted Residual (DWR) method for computing element-wise error contributions. The DWR can be used in several structural analysis problems, allowing the user to specify a goal quantity of interest which is used to mark elements and refine the mesh. This goal functional can involve, for example, displacements, stresses, eigenfrequencies etc. The proposed framework is evaluated through a set of different benchmark problems, including modal analysis, buckling analysis and non-linear snap-through and bifurcation problems, showing high accuracy of the DWR estimator and efficient allocation of degrees of freedom for advanced shell computations.

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The past years have seen a surge in quantum algorithms for computational fluid dynamics (CFD). These algorithms have in common that whilst promising a speed-up in the performance of the algorithm, no specific method of measurement has been suggested. This means that while the algorithms presented in the literature may be promising methods for creating the quantum state that represents the final flow field, an efficient measurement strategy is not available. This paper marks the first quantum method proposed to efficiently calculate quantities of interest (QoIs) from a state vector representing the flow field. In particular, we propose a method to calculate the force acting on an object immersed in the fluid using a quantum version of the momentum exchange method (MEM) that is commonly used in lattice Boltzmann methods to determine the drag and lift coefficients. In order to achieve this we furthermore give a scheme that implements bounce back boundary conditions on a quantum computer, as those are the boundary conditions the momentum exchange method is designed for.@en

Power flow (PF) analysis is a foundational computational method to study the flow of power in an electrical network. This analysis involves solving a set of non-linear and non-convex differential-algebraic equations. State-of-the-art solvers for PF analysis, therefore, face challenges with scalability and convergence, specifically for large-scale and/or ill-conditioned cases characterized by high penetration of renewable energy sources, among others. The adiabatic quantum computing paradigm has been proven to efficiently find solutions for combinatorial problems in the noisy intermediate-scale quantum (NISQ) era, and it can potentially address the limitations posed by state-of-the-art PF solvers. For the first time, we propose a novel adiabatic quantum computing approach for efficient PF analysis. Our key contributions are (i) a combinatorial PF algorithm and (ii) an adiabatic quantum PF algorithm (AQPF), both of which use Quadratic Unconstrained Binary Optimization (QUBO) and Ising model formulations; (iii) a scalability study of the AQPF algorithm; and (iv) an extension of the AQPF algorithm for larger problem sizes using a partitioned approach. Numerical experiments are conducted using different test system sizes on D-Wave’s Advantage™ quantum annealer, Fujitsu’s digital annealer V3, D-Wave’s quantum-classical hybrid annealer, and two simulated annealers running on classical computer hardware. The reported results demonstrate the effectiveness and high accuracy of the proposed AQPF algorithm and its potential to speed up the PF analysis process while handling ill-conditioned cases using quantum and quantum-inspired algorithms.@en

Numerical simulations of physical systems have become an indispensable third pillar in modern computational sciences and engineering (CSE) complementing theoretical and experimental analysis. Most numerical methods in use today like the finite element method (FEM), the boundary element method (BEM), the finite volume method (FVM), and the finite difference method (FDM) have their origin many decades ago when computers delivered only a marginal fraction of their today’s performance and were moreover a scarcely available resource, and CSE was at its infancy. It is therefore no surprise that all aforementioned numerical methods were originally designed as validation tools to be utilized deliberately in one of the final stages of the entire design and analysis workflow and not as a repeatedly queried in-the-loop tool.@en

Isogeometric analysis has brought a paradigm shift in integrating computational simulations with geometric designs across engineering disciplines. This technique necessitates analysis-suitable parameterization of physical domains to fully harness the synergy between Computer-Aided Design and Computer-Aided Engineering analyses. Existing methods often fix boundary parameters, leading to challenges in elongated geometries such as fluid channels and tubular reactors. This paper presents an innovative solution for the boundary parameter matching problem, specifically designed for analysis-suitable parameterizations. We employ a sophisticated Schwarz–Christoffel mapping technique, which is instrumental in computing boundary correspondences. A refined boundary curve reparameterization process complements this. Our dual-strategy approach maintains the geometric exactness and continuity of input physical domains, overcoming limitations often encountered with the existing reparameterization techniques. By employing our proposed boundary parameter matching method, we show that even a simple linear interpolation approach can effectively construct a satisfactory analysis-suitable parameterization. Our methodology offers significant improvements over traditional practices, enabling the generation of analysis-suitable and geometrically precise models, which is crucial for ensuring accurate simulation results. Numerical experiments show the capacity of the proposed method to enhance the quality and reliability of isogeometric analysis workflows.

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In this paper we present a scalable algorithm for fault-tolerant quantum computers for solving the transport equation in two and three spatial dimensions for variable grid sizes and discrete velocities, where the object walls are aligned with the Cartesian grid, the relative difference of velocities in each dimension is bounded by 1 and the total simulated time is dependent on the discrete velocities chosen. We provide detailed descriptions and complexity analyses of all steps of our quantum transport method (QTM) and present numerical results for 2D flows generated in Qiskit as a proof of concept. Our QTM is based on a novel streaming approach which leads to a reduction in the amount of CNOT gates required in comparison to state-of-the-art quantum streaming methods. As a second highlight of this paper we present a novel object encoding method, that reduces the complexity of the amount of CNOT gates required to encode walls, which now becomes independent of the size of the wall. Finally we present a novel quantum encoding of the particles' discrete velocities that enables a linear speed-up in the costs of reflecting the velocity of a particle, which now becomes independent of the amount of velocities encoded. Our main contribution consists of a detailed description of a fail-safe implementation of a quantum algorithm for the reflection step of the transport equation that can be readily implemented on a physical quantum computer. This fail-safe implementation allows for a variety of initial conditions and particle velocities and leads to physically correct particle flow behavior around the walls, edges and corners of obstacles. Combining these results we present a novel and fail-safe quantum algorithm for the transport equation that can be used for a multitude of flow configurations and leads to physically correct behavior. We finally show that our approach only requires O(n_wn_g²+dn_t^vn_vmax²) CNOT gates, which is quadratic in the amount of qubits necessary to encode the grid and the amount of qubits necessary to encode the discrete velocities in a single spatial dimension. This complexity result makes our approach superior to state-of-the-art approaches known in the literature.

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As with many tasks in engineering, structural design frequently involves navigating complex and computationally expensive problems. A prime example is the weight optimization of laminated composite materials, which to this day remains a formidable task, due to an exponentially large configuration space and non-linear constraints. The rapidly developing field of quantum computation may offer novel approaches for addressing these intricate problems. However, before applying any quantum algorithm to a given problem, it must be translated into a form that is compatible with the underlying operations on a quantum computer. Our work specifically targets stacking sequence retrieval with lamination parameters, which is typically the second phase in a common bi-level optimization procedure for minimizing the weight of composite structures. To adapt stacking sequence retrieval for quantum computational methods, we map the possible stacking sequences onto a quantum state space. We further derive a linear operator, the Hamiltonian, within this state space that encapsulates the loss function inherent to the stacking sequence retrieval problem. Additionally, we demonstrate the incorporation of manufacturing constraints on stacking sequences as penalty terms in the Hamiltonian. This quantum representation is suitable for a variety of classical and quantum algorithms for finding the ground state of a quantum Hamiltonian. For a practical demonstration, we performed numerical state-vector simulations of two variational quantum algorithms and additionally chose a classical tensor network algorithm, the DMRG algorithm, to numerically validate our approach. For the DMRG algorithm, we derived a matrix product operator representation of the loss function Hamiltonian and the penalty terms. Although this work primarily concentrates on quantum computation, the application of tensor network algorithms presents a novel quantum-inspired approach for stacking sequence retrieval.

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This paper explores the potential application of quantum and hybrid quantum–classical neural networks in power flow analysis. Experiments are conducted using two datasets based on 4-bus and 33-bus test systems. A systematic performance comparison is also conducted among quantum, hybrid quantum–classical, and classical neural networks. The comparison is based on (i) generalization ability, (ii) robustness, (iii) training dataset size needed, (iv) training error, and (v) training process stability. The results show that the developed hybrid quantum–classical neural network outperforms both quantum and classical neural networks, and hence can improve deep learning-based power flow analysis in the noisy-intermediate-scale quantum (NISQ) and fault-tolerant quantum (FTQ) era.@en

Algorithmic differentiable ray tracing is a new paradigm that allows one to solve the forward problem of how light propagates through an optical system while obtaining gradients of the simulation results with respect to parameters specifying the optical system. Specifically, the use of algorithmically differentiable non-sequential ray tracing provides an opportunity in the field of illumination engineering to design complex optical system. We demonstrate its potential by designing freeform lenses that project a prescribed irradiance distribution onto a plane. The challenge consists in finding a suitable surface geometry of the lens so that the light emitted by a light source is redistributed into a desired irradiance distribution. We discuss the crucial steps allowing the non-sequential ray tracer to be differentiable. The obtained gradients are used to optimize the geometry of the freeform, and we investigate the effectiveness of adding a multi-layer perceptron neural network to the optimization that outputs parameters defining the freeform lens. Lenses are designed for various sources such as collimated beams or point sources, and finally, a grid of point sources approximating an extended source. The obtained lens designs are finally validated using the commercial non-sequential ray tracer LightTools.

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Constructing an analysis-suitable parameterization for the computational domain from its boundary representation plays a crucial role in the isogeometric design-through-analysis pipeline. PDE-based elliptic grid generation is an effective method for generating high-quality parameterizations with rapid convergence properties for the planar case. However, it may generate non-uniform grid lines, especially near the concave/convex parts of the boundary. In the present work, we introduce a novel scaled discretization of harmonic mappings in the Sobolev space H¹ to remit it. Analytical Jacobian matrices for the involved nonlinear equations are derived to accelerate the computation. To enhance the numerical stability and the speed of convergence, we propose a simple and yet effective preconditioned Anderson acceleration framework instead of using computationally expensive Newton-type iteration. Three preconditioning strategies are suggested, namely diagonal Jacobian, block-diagonal Jacobian, and full Jacobian. Furthermore, we discuss a delayed update strategy of the preconditioner, i.e., the preconditioner is updated every few steps to reduce the computational cost per iteration. Numerical experiments demonstrate the effectiveness and efficiency of our improved parameterization approach and the computational efficiency of our preconditioned Anderson acceleration scheme.

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Various computational fluid dynamic simulations in engineering, such as external aerodynamics, only need the silhouette of an input geometry. Often, it is a laborious process that can take up many human hours. In addition, the CAD geometries are too complex and contain intricate features and topological holes. We showcase an effortless way to shrink-wrap triangulated surfaces with the sole intent of topology and surface simplification. Building upon the concepts of mathematical morphology and newer advancements in geometry processing, we present a straightforward and robust algorithm that can guarantee genus-zero surfaces. Our techniques are equally applicable to general polyhedral meshes and well-suited for handling both oriented and unoriented point clouds. We provide examples using unoriented point clouds to demonstrate the versatility of our algorithms. We have designed our algorithms with a wide variety of applications in mind. However, we specifically highlight their capability for aerodynamic simulations, fluid volume extraction, and surface simplification. Additionally, we emphasize the practicality and ease of implementing the proposed algorithms, and we chain additional algorithms to develop variants of our wrap algorithm.

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Much of recent progress in geophysics can be attributed to the adaptation of heterogeneous high-performance computing architectures. It is projected that the next major leap in many areas of science, and hence hopefully in geophysics too, will be due to the emergence of quantum computers. Finding a right combination of hardware, algorithms, and a use case, however, proves to be a very challenging task - especially when looking for a relevant application that scales efficiently on a quantum computer and is difficult to solve using classical means. We find that maximizing stack power for residual statics correction, an NP-hard combinatorial optimization problem, appears to naturally fit a particular type of quantum computing known as quantum annealing. We express the underlying objective function as a quadratic unconstrained binary optimization, which is a quantum-native formulation of the problem. We choose some solution space and define a proper encoding to translate the problem variables into qubit states. We find that these choices can have a significant impact on the maximum problem size that can fit on the quantum annealer and on the fidelity of the final result. To improve the latter, we embed the quantum optimization step in a hybrid classical-quantum workflow, which aims to increase the frequency of finding the global, rather than some local, optimum of the objective function. Finally, we find that a generic, black-box, hybrid classical-quantum solver also could be used to solve stack-power maximization problems proximal to industrial relevance and capable of surpassing deterministic solvers prone to cycle skipping. A custom-built workflow capable of solving larger problems with an even higher robustness and greater control of the user appears to be within reach in the very near future.

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Since its introduction in [20], Isogeometric Analysis (IgA) has established itself as a viable alternative to the Finite Element Method (FEM). Solving the resulting linear systems of equations efficiently remains, however, challenging when high-order B-spline basis functions of order p> 1 are adopted for approximation. The use of Incomplete LU (ILU) type factorizations, like ILU(k) or ILUT, as a preconditioner within a Krylov method or as a smoother within a multigrid method is very effective, but costly [37]. In this paper, we investigate the use of a block ILUT smoother within a p-multigrid method, where the coarse grid correction is obtained at p= 1, and compare it to a global ILUT smoother in case of multipatch geometries. A spectral analysis indicates that the use of the block ILUT smoother improves the overall convergence rate of the resulting p-multigrid method. Numerical results, obtained for a variety of two dimensional benchmark problems, illustrate the potential of this block ILUT smoother for multipatch geometries.

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In this paper we present an approach to find quantum circuits suitable to mimic probabilistic and search operations on a physical NISQ device. We present both a gradient based and a non-gradient based machine learning approach to optimize the created quantum circuits. In our optimization procedure we make use of a cost function that differentiates between the vector representing the probabilities of measurement of each basis state after applying our learned circuit and the desired probability vector. As such our quantum circuit generation (QCG) approach leads to thinner quantum circuits which behave better when executed on physical quantum computers. Our approach moreover ensures that the created quantum circuit obeys the restrictions of the chosen hardware. By catering to specific quantum hardware we can avoid unforeseen and potentially unnecessary circuit depth, and we return circuits that need no further transpilation. We present the results of running the created circuits on quantum computers by IBM, Rigetti and Quantum Inspire.

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The use of sequential time integration schemes becomes more and more the bottleneck within large-scale computations due to a stagnation of processor’s clock speeds. In this study, we combine the parallel-in-time Multigrid Reduction in Time method with a p-multigrid method to obtain a scalable solver specifically designed for Isogeometric Analysis. Numerical results obtained for two- and three-dimensional benchmark problems show the overall scalability of the proposed method on modern computer architectures and a significant improvement in terms of CPU timings compared to the use of standard spatial solvers.@en

Quantum computing could be a potential game-changer in industry sectors relying on the efficient solutions of large-scale global optimization problems. Exploration geoscience, is full of optimization problems and hence is a good candidate for application of quantum computing. It was recently suggested that quantum annealing, a form of adiabatic quantum computer, is a much better suited quantum computing platform for optimization problems than gate-based quantum computing. In this work, we show how the residual statics estimation problem can be solved on the quantum annealer and present our first results obtained on a quantum computer.

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