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Multi-material problems often exhibit complex geometries along with physical responses presenting large spatial gradients or discontinuities. In these cases, providing high-quality body-fitted finite element analysis meshes and obtaining…
A novel and scalable geometric multi-level algorithm is presented for the numerical solution of elliptic partial differential equations, specially designed to run with high occupancy of streaming processors inside Graphics Processing…
Memory bound applications such as solvers for large sparse systems of equations remain a challenge for GPUs. Fast solvers should be based on numerically efficient algorithms and implemented such that global memory access is minimised. To…
In this work, we consider the solution of boundary integral equations by means of a scalable hierarchical matrix approach on clusters equipped with graphics hardware, i.e. graphics processing units (GPUs). To this end, we extend our…
Boundary-condition (BC) handling is a major source of complexity in PDE solvers on structured and block-structured grids, especially for high-order methods and distributed-memory execution. We present Mat2Boundary, a DSL and compiler for…
A novel smooth immersed boundary method (IBM) based on a direct-forcing formulation is proposed to simulate incompressible dense particle-laden flows. This IBM relies on a regularization of the transfer function between the Eulerian grid…
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale…
We present an efficient numerical method, inspired by transformation optics, for solving the Poisson equation in complex and arbitrarily shaped geometries. The approach operates by mapping the physical domain to a uniform computational…
Neural operators (NOs) struggle with high-contrast multiscale partial differential equations (PDEs), where fine-scale heterogeneities cause large errors. To address this, we use the Generalized Multiscale Finite Element Method (GMsFEM) that…
Multiperforated plates exhibit high gradients and a loss of regularity concentrated in a boundary layer for which a direct numerical simulation becomes very expensive. For elliptic equations the solution at some distance of the boundary is…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
The efficient solution of discretisations of coupled systems of partial differential equations (PDEs) is at the core of much of numerical simulation. Significant effort has been expended on scalable algorithms to precondition Krylov…
Within the MNPBEM toolbox, developed for the simulation of plasmonic nanoparticles using a boundary element method approach, we show how to include substrate and layer structure effects. We develop the methodology for solving Maxwell's…
In this paper, we present an analytical solution to nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using…
The Poisson-Boltzmann (PB) model is a widely used implicit solvent model in protein simulations. Although variants, such as the size modified PB and nonlocal modified PB models, have been developed to account for ionic size effects and…
This paper presents a re-formulation of the boundary integral method (BIM) for the Debye-Huckel model of molecular and colloidal electrostatics that removes the mathematical singularities that have been accepted as an intrinsic part of the…
Micro-Electro-Mechanical Systems (MEMS) comb drives are used for both as sensors and actuators. As a result, they have been considered to be very important in MEMS technology and has been under intense study for last few years. The…
We propose a method combining boundary integral equations and neural networks (BINet) to solve partial differential equations (PDEs) in both bounded and unbounded domains. Unlike existing solutions that directly operate over original PDEs,…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
We develop numerical methods to simulate the fluid-mechanical erosion of many bodies in two-dimensional Stokes flow. The broad aim is to simulate the erosion of a porous medium (e.g. groundwater flow) with grain-scale resolution. Our fluid…