arXiv subjects

Daniel Peterseim

Publications and source records attributed to Daniel Peterseim.

At least 19 recordsLinked to original sources

arXiv2026

Unitaria: Quantum Linear Algebra via Block Encodings

We introduce Unitaria, a Python library that brings the simplicity of classical linear algebra toolkits such as NumPy and SciPy to the implementation of quantum algorithms based on block encodings, a general-purpose abstraction in which a matrix is embedded as a sub-block of a larger unitary operator. Their implementation has so far required deep knowledge of low-level circuit construction, which Unitaria aims to eliminate. The library provides a composable, array-like interface through which users can define block encodings of matrices and vectors, combine them through standard operations such as addition, multiplication, tensor products, and the Quantum Singular Value Transformation, and extract the resulting quantum circuits automatically. A key feature is a matrix-arithmetic evaluation path in which every operation can be computed directly on encoded vectors and matrices without dependence on ancilla qubits or circuit simulation. This enables correctness verification and classical simulation that scale well beyond what state vector simulation permits and also allows resource estimation, including gate counts, qubit counts, and normalization constants, without executing any circuit. Together, these capabilities allow researchers to develop, verify, and analyze quantum linear algebra algorithms today, ahead of the availability of error-corrected hardware. Unitaria is open source and available at https://github.com/tequilahub/unitaria.

quant-ph↗

arXiv2026

Constrained Optimal Polynomials for Quantum Linear System Solvers

Quantum linear system solvers typically realize the inverse map as a polynomial transformation of the spectrum, so their practical cost hinges on implementing this transformation at a low polynomial degree. We introduce constrained optimal polynomials as a framework for this task, drawing on classical Krylov subspace theory. Within this framework, we develop two classes of solvers. Constrained Uniform Polynomial (CUP) solvers optimize the tradeoff between approximation accuracy and block encoding normalization under a uniform spectral model consistent with the available bounds. Constrained Adaptive Polynomial (CAP) solvers retain this structure but replace the uniform model with a probability measure reconstructed from spectral moments via a maximum entropy ansatz, where the moments are extracted from QSVT measurements. Numerical experiments under hardware and stochastic noise show that these methods achieve lower error than standard QSVT-based and Chebyshev-iteration-type solvers, particularly in noise-limited regimes. CUP offers robust performance under generic spectra, while CAP provides further improvement when the spectral structure can be exploited.

math.NA↗

arXiv2026

Quantum Enhanced Numerical Homogenization

We propose a numerical homogenization method for scalar linear partial differential equations with rough coefficients that integrates classical coarse-scale solvers with quantum subroutines for fine-scale corrections. Inspired by the Localized Orthogonal Decomposition, we employ quantum local problem solvers to capture fine-scale features efficiently. Unlike periodic homogenization approaches, it does not rely on any periodicity assumption. Moreover, the coupling between quantum computation and the coarse model requires only selected measurements of quantum representative volume elements, thereby mitigating the quantum-interface information bottleneck that could otherwise negate a potential speed-up. We show that the local quantum solver can achieve solutions with the required level of accuracy with an operation count that scales only logarithmically with the fine-scale resolution, as determined by the smallest length scale encoded in the diffusion coefficient. The potential of the approach is illustrated through two-dimensional numerical experiments, using a classical simulation of the local quantum solver.

math.NA↗

arXiv2025

Metric-driven numerical methods

In this paper, we explore the concept of metric-driven numerical methods as a powerful tool for solving various types of multiscale partial differential equations. Our focus is on computing constrained minimizers of functionals - or, equivalently, by considering the associated Euler-Lagrange equations - the solution of a class of eigenvalue problems that may involve nonlinearities in the eigenfunctions. We introduce metric-driven methods for such problems via Riemannian gradient techniques, leveraging the idea that gradients can be represented in different metrics (so-called Sobolev gradients) to accelerate convergence. We show that the choice of metric not only leads to specific metric-driven iterative schemes, but also induces approximation spaces with enhanced properties, particularly in low-regularity regimes or when the solution exhibits heterogeneous multiscale features. In fact, we recover a well-known class of multiscale spaces based on the Localized Orthogonal Decomposition (LOD), now derived from a new perspective. Alongside a discussion of the metric-driven approach for a model problem, we also demonstrate its application to simulating the ground states of spin-orbit-coupled Bose-Einstein condensates.

math.NA↗

arXiv2025

Effective permeabilities for flow through anisotropic microscopic geometries

This work develops a computational and theoretical framework for determining effective permeabilities in anisotropic microscopic geometries containing dense, fibre-like obstacles, motivated by the need to model flow in coiled aneurysm domains accurately. Building on homogenisation theory and fully resolved simulations in Representative Elementary Volumes (REVs), we validate the permeability model introduced in [C. Boutin, Study of permeability by periodic and self-consistent homogenisation. Eur. J. Mech. A Solids, 19(4):603-632, 2000] and propose a systematic methodology for capturing the directional variations induced by fibre orientation. The resulting permeability tensors are incorporated into macroscopic flow simulations based on the Darcy equation, enabling direct comparison of anisotropic and isotropic permeability models across several benchmark configurations. Our findings show that anisotropy has a significant impact on local flow direction and magnitude, generating directional permeability contrasts which cannot be reproduced by classical isotropic approximations. By integrating coil-induced microstructural effects into continuum-scale hemodynamic models, the proposed approach enables more realistic assessment of post-treatment aneurysm flow behaviour. Beyond this clinical application, the framework is broadly applicable to other biomedical and engineering systems involving fibrous or filamentous porous microstructures.

physics.flu-dyn↗

arXiv2025

Neural Network Localized Orthogonal Decomposition for Numerical Homogenization of Diffusion Operators with Random Coefficients

This paper presents a neural network--enhanced surrogate modeling approach for diffusion problems with spatially varying random field coefficients. The method builds on numerical homogenization, which compresses fine-scale coefficients into coarse-scale surrogates without requiring periodicity. To overcome computational bottlenecks, we train a neural network to map fine-scale coefficient samples to effective coarse-scale information, enabling the construction of accurate surrogates at the target resolution. This framework allows for the fast and efficient compression of new coefficient realizations, thereby ensuring reliable coarse models and supporting scalable computations for large ensembles of random coefficients. We demonstrate the efficacy of our approach through systematic numerical experiments for two classes of coefficients, emphasizing the influence of coefficient contrast: (i) lognormal diffusion coefficients, a standard model for uncertain subsurface structures in geophysics, and (ii) hierarchical Gaussian random fields with random correlation lengths.

math.NA↗

arXiv2025

Quantum Sampling and Moment Estimation for Transformed Gaussian Random Fields

We present a quantum algorithm for efficiently sampling transformed Gaussian random fields on $d$-dimensional domains, based on an enhanced version of the classical moving average method. Pointwise transformations enforcing boundedness are essential for using Gaussian random fields in quantum computation and arise naturally, for example, in modeling coefficient fields representing microstructures in partial differential equations. Generating this microstructure from its few statistical parameters directly on the quantum device bypasses the input bottleneck. Our method enables an efficient quantum representation of the resulting random field and prepares a quantum state approximating it to accuracy $\mathtt{tol} > 0$ in time $\mathcal{O}(\operatorname{polylog} \mathtt{tol}^{-1})$. Combined with amplitude estimation and a quantum pseudorandom number generator, this leads to algorithms for estimating linear and nonlinear observables, including mixed and higher-order moments, with total complexity $\mathcal{O}(\mathtt{tol}^{-1} \operatorname{polylog} \mathtt{tol}^{-1})$. We illustrate the theoretical findings through numerical experiments on simulated quantum hardware.

quant-ph↗

arXiv2025

Neural Network Acceleration of Iterative Methods for Nonlinear Schr\"odinger Eigenvalue Problems

We present a novel approach to accelerate iterative methods to solve nonlinear Schr\"odinger eigenvalue problems using neural networks. Nonlinear eigenvector problems are fundamental in quantum mechanics and other fields, yet conventional solvers often suffer from slow convergence in extreme parameter regimes, as exemplified by the rotating Bose- Einstein condensate (BEC) problem. Our method uses a neural network to predict and refine solution trajectories, leveraging knowledge from previous simulations to improve convergence speed and accuracy. Numerical experiments demonstrate significant speed-up over classical solvers, highlighting both the strengths and limitations of the approach.

math.NA↗

arXiv2025

Neural Network Enhanced Polyconvexification of Isotropic Energy Densities in Computational Mechanics

We present a neural network approach for fast evaluation of parameter-dependent polyconvex envelopes, which are crucial in computational mechanics. Our method uses a neural network architecture that inherently encodes polyconvexity in the main variable by combining a feature extraction layer that computes the minors function on the signed singular value characterisation of isotropic energy densities with a Partially Input Convex Neural Network (PICNN). The envelope inequality is weakly enforced by penalisation during training, as are the symmetries of the function. As a guiding example, we focus on a pseudo time incremental variational damage problem, which is parameter-dependent on previous time-step iterates, the deformation gradient and the internal variable. This problem is reformulated in terms of signed singular values and a splitting approach is applied to reduce the dimension of the parameter space, thereby making training more tractable. Numerical experiments show that the networks achieve favourable accuracy for engineering applications while providing high compression and significant speed-up over traditional polyconvexification schemes. Most importantly, the network adapts to varying physical or material parameters, enabling real-time polyconvexification in large-scale computational mechanics scenarios.

math.NA↗

arXiv2025

Energy-Adaptive Riemannian Conjugate Gradient Method for Density Functional Theory

This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that preconditions the Kohn-Sham model, significantly enhancing optimization efficiency. Additionally, a carefully designed shift strategy and several algorithmic improvements make the implementation comparable in performance to highly optimized self-consistent field iterations. The energy-adaptive Riemannian conjugate gradient method has a sound mathematical foundation, including stability and convergence, offering a reliable and efficient alternative for DFT-based electronic structure calculations in computational chemistry.

math.NA↗

arXiv2025

Super-Localized Orthogonal Decomposition Method for Heterogeneous Linear Elasticity

We present the Super-Localized Orthogonal Decomposition (SLOD) method for the numerical homogenization of linear elasticity problems with multiscale microstructures modeled by a heterogeneous coefficient field without any periodicity or scale separation assumptions. Compared to the established Localized Orthogonal Decomposition (LOD) and its linear localization approach, SLOD achieves significantly improved sparsity properties through a nonlinear superlocalization technique, leading to computationally efficient solutions with significantly less oversampling - without compromising accuracy. We generalize the method to vector-valued problems and provide a supporting numerical analysis. We also present a scalable implementation of SLOD using the deal.II finite element library, demonstrating its feasibility for high-performance simulations. Numerical experiments illustrate the efficiency and accuracy of SLOD in addressing key computational challenges in multiscale elasticity.

math.NA↗

arXiv2024

Nonlinear quantum computation by amplified encodings

This paper presents a novel framework for high-dimensional nonlinear quantum computation that exploits tensor products of amplified vector and matrix encodings to efficiently evaluate multivariate polynomials. The approach enables the solution of nonlinear equations by quantum implementations of the fixed-point iteration and Newton's method, with quantitative runtime bounds derived in terms of the error tolerance. These results show that a quantum advantage, characterized by a logarithmic scaling of complexity with the dimension of the problem, is preserved. While Newton's method attains near-optimal theoretical complexity, the fixed-point iteration may be better suited to near-term noisy hardware, as supported by our numerical experiments.

quant-ph↗

arXiv2024

Hierarchical Super-Localized Orthogonal Decomposition Method

We present the construction of a sparse-compressed operator that approximates the solution operator of elliptic PDEs with rough coefficients. To derive the compressed operator, we construct a hierarchical basis of an approximate solution space, with superlocalized basis functions that are quasi-orthogonal across hierarchy levels with respect to the inner product induced by the energy norm. The superlocalization is achieved through a novel variant of the Super-Localized Orthogonal Decomposition method that is built upon corrections of basis functions arising from the Localized Orthogonal Decomposition method. The hierarchical basis not only induces a sparse compression of the solution space but also enables an orthogonal multiresolution decomposition of the approximate solution operator, decoupling scales and solution contributions of each level of the hierarchy. With this decomposition, the solution of the PDE reduces to the solution of a set of independent linear systems per level with mesh-independent condition numbers that can be computed simultaneously. We present an accuracy study of the compressed solution operator as well as numerical results illustrating our theoretical findings and beyond, revealing that desired optimal error rates with well-behaved superlocalized basis functions can still be attained even in the challenging case of coefficients with high-contrast channels.

math.NA↗

arXiv2024

Hierarchical Rank-One Sequence Convexification for the Relaxation of Variational Problems with Microstructures

This paper presents an efficient algorithm for the approximation of the rank-one convex hull in the context of nonlinear solid mechanics. It is based on hierarchical rank-one sequences and simultaneously provides first and second derivative information essential for the calculation of mechanical stresses and the computational minimization of discretized energies. For materials, whose microstructure can be well approximated in terms of laminates and where each laminate stage achieves energetic optimality with respect to the current stage, the approximate envelope coincides with the rank-one convex envelope. Although the proposed method provides only an upper bound for the rank-one convex hull, a careful examination of the resulting constraints shows a decent applicability in mechanical problems. Various aspects of the algorithm are discussed, including the restoration of rotational invariance, microstructure reconstruction, comparisons with other semi-convexification algorithms, and mesh independency. Overall, this paper demonstrates the efficiency of the algorithm for both, well-established mathematical benchmark problems as well as nonconvex isotropic finite-strain continuum damage models in two and three dimensions. Thereby, for the first time, a feasible concurrent numerical relaxation is established for an incremental, dissipative large-strain model with relevant applications in engineering problems.

cs.CE↗

arXiv2024

Positivity preserving finite element method for the Gross-Pitaevskii ground state: discrete uniqueness and global convergence

We propose a positivity preserving finite element discretization for the nonlinear Gross-Pitaevskii eigenvalue problem. The method employs mass lumping techniques, which allow to transfer the uniqueness up to sign and positivity properties of the continuous ground state to the discrete setting. We further prove that every non-negative discrete excited state up to sign coincides with the discrete ground state. This allows one to identify the limit of fully discretized gradient flows, which are typically used to compute the discrete ground state, and thereby establish their global convergence. Furthermore, we perform a rigorous a priori error analysis of the proposed non-standard finite element discretization, showing optimal orders of convergence for all unknowns. Numerical experiments illustrate the theoretical results of this paper.

math.NA↗

arXiv2024

A Simple Collocation-Type Approach to Numerical Stochastic Homogenization

This paper proposes a novel collocation-type numerical stochastic homogenization method for prototypical stochastic homogenization problems with random coefficient fields of small correlation lengths. The presented method is based on a recently introduced localization technique that enforces a super-exponential decay of the basis functions relative to the underlying coarse mesh, resulting in considerable computational savings during the sampling phase. More generally, the collocation-type structure offers a particularly simple and computationally efficient construction in the stochastic setting with minimized communication between the patches where the basis functions of the method are computed. An error analysis that bridges numerical homogenization and the quantitative theory of stochastic homogenization is performed. In a series of numerical experiments, we study the effect of the correlation length and the discretization parameters on the approximation quality of the method.

math.NA↗

arXiv2024

Quantum Realization of the Finite Element Method

This paper presents a quantum algorithm for the solution of prototypical second-order linear elliptic partial differential equations discretized by $d$-linear finite elements on Cartesian grids of a bounded $d$-dimensional domain. An essential step in the construction is a BPX preconditioner, which transforms the linear system into a sufficiently well-conditioned one, making it amenable to quantum computation. We provide a constructive proof demonstrating that, for any fixed dimension, our quantum algorithm can compute suitable functionals of the solution to a given tolerance $\mathtt{tol}$ with an optimal complexity of order $\mathtt{tol}^{-1}$ up to logarithmic terms, significantly improving over existing approaches. Notably, this approach does not rely on regularity of the solution and achieves quantum advantage over classical solvers in two dimensions, whereas prior quantum methods required at least four dimensions for asymptotic benefits. We further detail the design and implementation of a quantum circuit capable of executing our algorithm, present simulator results, and report numerical experiments on current quantum hardware, confirming the feasibility of preconditioned finite element methods for near-term quantum computing.

quant-ph↗

arXiv2024

Mixed finite elements for the Gross-Pitaevskii eigenvalue problem: a priori error analysis and guaranteed lower energy bound

We establish an a priori error analysis for the lowest-order Raviart-Thomas finite element discretisation of the nonlinear Gross-Pitaevskii eigenvalue problem. Optimal convergence rates are obtained for the primal and dual variables as well as for the eigenvalue and energy approximations. In contrast to conformal approaches, which naturally imply upper energy bounds, the proposed mixed discretisation provides a guaranteed and asymptotically exact lower bound for the ground state energy. The theoretical results are illustrated by a series of numerical experiments.

math.NA↗