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Timo Betcke

Publications and source records attributed to Timo Betcke.

At least 19 recordsLinked to original sources

Learning Physical Operators using Neural Operators

Neural operators have emerged as promising surrogate models for solving partial differential equations (PDEs), but struggle to generalise beyond training distributions and are often constrained to a fixed temporal discretisation. This work introduces a physics-informed training framework that addresses these limitations by decomposing PDEs using operator splitting methods, training separate neural operators to learn individual non-linear physical operators while approximating linear operators with fixed finite-difference convolutions. This modular mixture-of-experts architecture enables generalisation to novel physical regimes by explicitly encoding the underlying operator structure. We formulate the modelling task as a neural ordinary differential equation (ODE) where these learned operators constitute the right-hand side, enabling continuous-in-time predictions through standard ODE solvers and implicitly enforcing PDE constraints. Demonstrated on incompressible and compressible Navier--Stokes equations, our approach achieves better convergence and superior performance when generalising to unseen physics. The method remains parameter-efficient, enabling temporal extrapolation beyond training horizons, and provides interpretable components whose behaviour can be verified against known physics.

cs.LG

M2L Translation Operators for Kernel Independent Fast Multipole Methods on Modern Architectures

Hardware trends favor algorithm designs that maximize data reuse per FLOP. We develop and benchmark high-performance Multipole-to-Local (M2L) translation operators for the kernel-independent Fast Multipole Method (kiFMM), a widely adopted FMM variant that supports a broad class of kernels and has been favored by recent implementations for its simple specification. Naively implemented, M2L is bandwidth-limited and therefore a key bottleneck in the FMM. State-of-the-art FFT-based M2L implementations, though elegant and with a fast setup time, suffer from low operational intensity and require architecture-specific optimizations. We demonstrate that a BLAS-based M2L, combined with randomized low-rank compression, achieves competitive performance with greater portability and a simpler implementation leveraging existing BLAS infrastructure, at the cost of higher setup times-especially for high-accuracy settings in double precision. Our Rust-based implementation enables seamless switching between strategies for fair benchmarking. Results on CPUs show that FFT-based M2L is favorable in low-accuracy settings or dynamic particle simulations, while BLAS-based M2L is favored for high-accuracy settings for static particle distributions, where its higher setup costs are amortized in many practical applications of the FMM.

cs.CE

Numerical aspects of Casimir energy computation in acoustic scattering

Computing the Casimir force and energy between objects is a classical problem of quantum theory going back to the 1940s. Several different approaches have been developed in the literature often based on different physical principles. Most notably a representation of the Casimir energy in terms of determinants of boundary layer operators makes it accessible to a numerical approach. In this paper, we first give an overview of the various methods and discuss the connection to the Krein-spectral shift function and computational aspects. We propose variants of Krylov subspace methods for the computation of the Casimir energy for large-scale problems and demonstrate Casimir computations for several complex configurations. This allows for Casimir energy calculation for large-scale practical problems and significantly speeds up the computations in that case.

quant-ph

Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation

The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to the accurate representation of the molecular surface and partial charges, and exact enforcement of the boundary conditions at infinity. However, the boundary element method is limited to linear equations and piecewise constant variations of the material properties. In this work, we present a scheme that couples finite and boundary elements for the Poisson--Boltzmann equation, where the finite element method is applied in a confined {\it solute} region, and the boundary element method in the external {\it solvent} region. As a proof-of-concept exercise, we use the simplest methods available: Johnson--N\'ed\'elec coupling with mass matrix and diagonal preconditioning, implemented using the Bempp-cl and FEniCSx libraries via their Python interfaces. We showcase our implementation by computing the polar component of the solvation free energy of a set of molecules using a constant and a Gaussian-varying permittivity. We validate our implementation against the finite difference code APBS (to 0.5\%), and show scaling from protein G B1 (955 atoms) up to immunoglobulin G (20\,148 atoms). For small problems, the coupled method was efficient, outperforming a purely boundary integral approach. For Gaussian-varying permittivities, which are beyond the applicability of boundary elements alone, we were able to run medium to large sized problems on a single workstation. Development of better preconditioning techniques and the use of distributed memory parallelism for larger systems remains an area for future work. We hope this work will serve as inspiration for future developments for molecular electrostatics with implicit solvent models.

physics.comp-ph

PyExaFMM: an exercise in designing high-performance software with Python and Numba

Numba is a game-changing compiler for high-performance computing with Python. It produces machine code that runs outside of the single-threaded Python interpreter and that fully utilizes the resources of modern CPUs. This means support for parallel multithreading and auto vectorization if available, as with compiled languages such as C++ or Fortran. In this article we document our experience developing PyExaFMM, a multithreaded Numba implementation of the Fast Multipole Method, an algorithm with a non-linear data structure and a large amount of data organization. We find that designing performant Numba code for complex algorithms can be as challenging as writing in a compiled language.

cs.SE

An OSRC Preconditioner for the EFIE

The Electric Field Integral Equation (EFIE) is a well-established tool to solve electromagnetic scattering problems. However, the development of efficient and easy to implement preconditioners remains an active research area. In recent years, operator preconditioning approaches have become popular for the EFIE, where the electric field boundary integral operator is regularised by multiplication with another convenient operator. A particularly intriguing choice is the exact Magnetic-to-Electric (MtE) operator as regulariser. But, evaluating this operator is as expensive as solving the original EFIE. In work by El Bouajaji, Antoine and Geuzaine, approximate local Magnetic-to-Electric surface operators for the time-harmonic Maxwell equation were proposed. Thesecan be efficiently evaluated through the solution of sparse problems. This paper demonstrates the preconditioning properties of these approximate MtE operators for the EFIE. The implementation is described and a number of numerical comparisons against other preconditioning techniques for the EFIE are presented to demonstrate the effectiveness of this new technique.

math.NA

Hybrid coupling of finite element and boundary element methods using Nitsche's method and the Calderon projection

In this paper we discuss a hybridised method for FEM-BEM coupling. The coupling from both sides use a Nitsche type approach to couple to the trace variable. This leads to a formulation that is robust and flexible with respect to approximation spaces and can easily be combined as a building block with other hybridised methods. Energy error norm estimates and the convergence of Jacobi iterations are proved and the performance of the method is illustrated on some computational examples.

math.NA

Benchmarking preconditioned boundary integral formulations for acoustics

The boundary element method (BEM) is an efficient numerical method for simulating harmonic wave propagation. It uses boundary integral formulations of the Helmholtz equation at the interfaces of piecewise homogeneous domains. The discretisation of its weak formulation leads to a dense system of linear equations, which is typically solved with an iterative linear method such as GMRES. The application of BEM to simulating wave propagation through large-scale geometries is only feasible when compression and preconditioning techniques reduce the computational footprint. Furthermore, many different boundary integral equations exist that solve the same boundary value problem. The choice of preconditioner and boundary integral formulation is often optimised for a specific configuration, depending on the geometry, material characteristics, and driving frequency. On the one hand, the design flexibility for the BEM can lead to fast and accurate schemes. On the other hand, efficient and robust algorithms are difficult to achieve without expert knowledge of the BEM intricacies. This study surveys the design of boundary integral formulations for acoustics and their acceleration with operator preconditioners. Extensive benchmarks provide valuable information on the computational characteristics of several hundred different models for multiple reflection and transmission of acoustic waves.

math.NA

Boundary integral formulations for acoustic modelling of high-contrast media

The boundary element method is an efficient algorithm for simulating acoustic propagation through homogeneous objects embedded in free space. The conditioning of the system matrix strongly depends on physical parameters such as density, wavespeed and frequency. In particular, high contrast in density and wavespeed across a material interface leads to an ill-conditioned discretisation matrix. Therefore, the convergence of Krylov methods to solve the linear system is slow. Here, specialised boundary integral formulations are designed for the case of acoustic scattering at high-contrast media. The eigenvalues of the resulting system matrix accumulate at two points in the complex plane that depend on the density ratio and stay away from zero. The spectral analysis of the Calder\'on preconditioned PMCHWT formulation yields a single accumulation point. Benchmark simulations demonstrate the computational efficiency of the high-contrast Neumann formulation for scattering at high-contrast media.

math.NA

Frequency-robust preconditioning of boundary integral equations for acoustic transmission

The scattering and transmission of harmonic acoustic waves at a penetrable material are commonly modelled by a set of Helmholtz equations. This system of partial differential equations can be rewritten into boundary integral equations defined at the surface of the objects and solved with the boundary element method (BEM). High frequencies or geometrical details require a fine surface mesh, which increases the number of degrees of freedom in the weak formulation. Then, matrix compression techniques need to be combined with iterative linear solvers to limit the computational footprint. Moreover, the convergence of the iterative linear solvers often depends on the frequency of the wave field and the objects' characteristic size. Here, the robust PMCHWT formulation is used to solve the acoustic transmission problem. An operator preconditioner based on on-surface radiation conditions (OSRC) is designed that yields frequency-robust convergence characteristics. Computational benchmarks compare the performance of this novel preconditioned formulation with other preconditioners and boundary integral formulations. The OSRC preconditioned PMCHWT formulation effectively simulates large-scale problems of engineering interest, such as focused ultrasound treatment of osteoid osteoma.

math.NA

High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm

Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights with less computational cost than atomistic models, making large-system studies -- at the scale of viruses -- accessible to more researchers. Here we present a high-productivity and high-performance linear PB solver based on Exafmm, a fast multipole method library, and Bempp, a Galerkin boundary element method package. The workflow integrates an easy-to-use Python interface with optimized computational kernels, and can be run interactively via Jupyter notebooks, for faster prototyping. Our results show the capability of the software, confirm code correctness, and assess performance with between 8,000 and 2 million elements. Showcasing the power of this interactive computing platform, we study the conditioning of two variants of the boundary integral formulation with just a few lines of code. Mesh-refinement studies confirm convergence as $1/N$, for $N$ boundary elements, and a comparison with results from the trusted APBS code using various proteins shows agreement. Our binding energy calculations using 9 various complexes align with the results from using five other grid-based PB solvers. Performance results include timings, breakdowns, and computational complexity. Exafmm offers evaluation speeds of just a few seconds for tens of millions of points, and $\mathcal{O}(N)$ scaling. The trend observed in our performance comparison with APBS demonstrates the advantage of Bempp-Exafmm in applications involving larger structures or requiring higher accuracy. Computing the solvation free energy of a Zika virus, represented by 1.6 million atoms and 10 million boundary elements, took 80-min runtime on a single compute node (dual 20-core).

physics.comp-ph

Accelerating frequency-domain numerical methods for weakly nonlinear focused ultrasound using nested meshes

The numerical simulation of weakly nonlinear ultrasound is important in treatment planning for focused ultrasound (FUS) therapies. However, the large domain sizes and generation of higher harmonics at the focus make these problems extremely computationally demanding. Numerical methods typically employ a uniform mesh fine enough to resolve the highest harmonic present in the problem, leading to a very large number of degrees of freedom. This paper proposes a more efficient strategy in which each harmonic is approximated on a separate mesh, the size of which is proportional to the wavelength of the harmonic. The increase in resolution required to resolve a smaller wavelength is balanced by a reduction in the domain size. This nested meshing is feasible owing to the increasingly localised nature of higher harmonics near the focus. Numerical experiments are performed for FUS transducers in homogeneous media in order to determine the size of the meshes required to accurately represent the harmonics. In particular, a fast \emph{volume potential} approach is proposed and employed to perform convergence experiments as the computation domain size is modified. This approach allows each harmonic to be computed via the evaluation of an integral over the domain. Discretising this integral using the midpoint rule allows the computations to be performed rapidly with the FFT. It is shown that at least an order of magnitude reduction in memory consumption and computation time can be achieved with nested meshing. Finally, it is demonstrated how to generalise this approach to inhomogeneous propagation domains.

math.NA

Accelerated Calder\'on preconditioning for Maxwell transmission problems

We investigate a range of techniques for the acceleration of Calder\'on (operator) preconditioning in the context of boundary integral equation methods for electromagnetic transmission problems. Our objective is to mitigate as far as possible the high computational cost of the barycentrically-refined meshes necessary for the stable discretisation of operator products. Our focus is on the well-known PMCHWT formulation, but the techniques we introduce can be applied generically. By using barycentric meshes only for the preconditioner and not for the original boundary integral operator, we achieve significant reductions in computational cost by (i) using "reduced" Calder\'on preconditioners obtained by discarding constituent boundary integral operators that are not essential for regularisation, and (ii) adopting a "bi-parametric" approach in which we use a lower quality (cheaper) $\mathcal{H}$-matrix assembly routine for the preconditioner than for the original operator, including a novel approach of discarding far-field interactions in the preconditioner. Using the boundary element software Bempp (www.bempp.com), we compare the performance of different combinations of these techniques in the context of scattering by multiple dielectric particles. Applying our accelerated implementation to 3D electromagnetic scattering by an aggregate consisting of 8 monomer ice crystals of overall diameter 1cm at 664GHz leads to a 99% reduction in memory cost and at least a 75% reduction in total computation time compared to a non-accelerated implementation.

math.NA

Boundary element methods for Helmholtz problems with weakly imposed boundary conditions

We consider boundary element methods where the Calder\'on projector is used for the system matrix and boundary conditions are weakly imposed using a particular variational boundary operator designed using techniques from augmented Lagrangian methods. Regardless of the boundary conditions, both the primal trace variable and the flux are approximated. We focus on the imposition of Dirichlet conditions on the Helmholtz equation, and extend the analysis of the Laplace problem from \emph{Boundary element methods with weakly imposed boundary conditions} to this case. The theory is illustrated by a series of numerical examples.

math.NA

Adaptive boundary element methods for the computation of the electrostatic capacity on complex polyhedra

The accurate computation of the electrostatic capacity of three dimensional objects is a fascinating benchmark problem with a long and rich history. In particular, the capacity of the unit cube has widely been studied, and recent advances allow to compute its capacity to more than ten digits of accuracy. However, the accurate computation of the capacity for general three dimensional polyhedra is still an open problem. In this paper, we propose a new algorithm based on a combination of ZZ-type a posteriori error estimation and effective operator preconditioned boundary integral formulations to easily compute the capacity of complex three dimensional polyhedra to 5 digits and more. While this paper focuses on the capacity as a benchmark problem, it also discusses implementational issues of adaptive boundary element solvers, and we provide codes based on the boundary element package Bempp to make the underlying techniques accessible to a wide range of practical problems.

math.NA

Calder\'on preconditioning of PMCHWT boundary integral equations for scattering by multiple absorbing dielectric particles

We consider the simulation of electromagnetic scattering by single and multiple isotropic homogeneous dielectric particles using boundary integral equations. Galerkin discretizations of the classical Poggio-Miller-Chang-Harrington-Wu-Tsai (PMCHWT) boundary integral equation formulation provide accurate solutions for complex particle geometries, but are well-known to lead to ill-conditioned linear systems. In this paper we carry out an experimental investigation into the performance of Calder\'on preconditioning techniques for single and multiple absorbing obstacles, which involve a squaring of the PMCHWT operator to produce a well-conditioned second-kind formulation. For single-particle scattering configurations we find that Calder\'on preconditioning is actually often outperformed by simple "mass-matrix" preconditioning, i.e. working with the strong form of the discretized PMCHWT operator. In the case of scattering by multiple particles we find that a significant saving in computational cost can be obtained by performing block-diagonal Calder\'on preconditioning in which only the self-interaction blocks are preconditioned. Using the boundary element software library Bempp (www.bempp.com) the numerical performance of the different methods is compared for a range of wavenumbers, particle geometries and complex refractive indices relevant to the scattering of light by atmospheric ice crystals.

math.NA

Adaptive BEM with optimal convergence rates for the Helmholtz equation

We analyze an adaptive boundary element method for the weakly-singular and hypersingular integral equations for the 2D and 3D Helmholtz problem. The proposed adaptive algorithm is steered by a residual error estimator and does not rely on any a priori information that the underlying meshes are sufficiently fine. We prove convergence of the error estimator with optimal algebraic rates, independently of the (coarse) initial mesh. As a technical contribution, we prove certain local inverse-type estimates for the boundary integral operators associated with the Helmholtz equation.

math.NA

Boundary element methods with weakly imposed boundary conditions

We consider boundary element methods where the Calder\'on projector is used for the system matrix and boundary conditions are weakly imposed using a particular variational boundary operator designed using techniques from augmented Lagrangian methods. Regardless of the boundary conditions, both the primal trace variable and the flux are approximated. We focus on the imposition of Dirichlet, mixed Dirichlet--Neumann, and Robin conditions. A salient feature of the Robin condition is that the conditioning of the system is robust also for stiff boundary conditions. The theory is illustrated by a series of numerical examples.

math.NA