Related papers: Real-Space Mesh Techniques in Density Functional T…
In this work we introduce and analyze a new multiscale method for strongly nonlinear monotone equations in the spirit of the Localized Orthogonal Decomposition. A problem-adapted multiscale space is constructed by solving linear local…
Achieving strongly symmetric stress approximations for linear elasticity problems in high-contrast media poses a significant computational challenge. Conventional methods often struggle with prohibitively high computational costs due to…
Highly heterogeneous, anisotropic coefficients, e.g. in the simulation of carbon-fibre composite components, can lead to extremely challenging finite element systems. Direct solvers for the resulting large and sparse linear systems suffer…
We examine the interaction of multigrid methods and shape optimization in appropriate shape spaces. Our aim is a scalable algorithm for application on supercomputers, which can only be achieved by mesh-independent convergence. The impact of…
This article presents an empirical validation of the functional multidimensional scaling model, a novel approach that improves the smoothness of time-varying dissimilarities in a low-dimensional space, embedding a modified Adam stochastic…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
We present a direct Poisson solver for massively parallel simulations on three-dimensional Cartesian grids with non-uniform spacing. The method uses a tensor-based formulation in which the operator is diagonalized numerically along two…
The linear response eigenvalue problem, which arises from many scientific and engineering fields, is quite challenging numerically for large-scale sparse/dense system, especially when it has zero eigenvalues. Based on a direct sum…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures (plates or array of thin beams) with cross-sections of the order of microns and lengths of the order of tens or hundreds of microns. Electrostatic forces play…
This work develops a multiscale solution decomposition (MSD) method for nonlocal-in-time problems to separate a series of known terms with multiscale singularity from the original singular solution such that the remaining unknown part…
This paper presents a novel mass-conservative mixed multiscale method for solving flow equations in heterogeneous porous media. The media properties (the permeability) contain multiple scales and high contrast. The proposed method solves…
Evaluating the total energy of an extended distribution of point charges, which interact through the Coulomb potential, is central to the study of condensed matter. With near ubiquity, the summation required is carried out using Ewald's…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We present a space-time multiscale method for a parabolic model problem with an underlying coefficient that may be highly oscillatory with respect to both the spatial and the temporal variables. The method is based on the framework of the…
In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a…
In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct…
In microscopic mechanical systems interactions between elastic structures are often mediated by the hydrodynamics of a solvent fluid. At microscopic scales the elastic structures are also subject to thermal fluctuations. Stochastic…
The isometric embedding of surfaces in three-dimensional space is fundamental to various physical systems, from elastic sheets to programmable materials. While continuous surfaces typically admit unique solutions under suitable boundary…
We consider the problem of efficiently solving large-scale linear least squares problems that have one or more linear constraints that must be satisfied exactly. Whilst some classical approaches are theoretically well founded, they can face…
Elliptic partial differential equations (PDEs) frequently arise in continuum descriptions of physical processes relevant to science and engineering. Multilevel preconditioners represent a family of scalable techniques for solving discrete…