Related papers: Accelerating potential evaluation over unstructure…
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…
Dynamical mean-field theory (DMFT) is a cornerstone technique for studying strongly correlated electronic systems. However, each DMFT step is computationally demanding, and many iterations can be required to achieve convergence. Here, we…
We present a hybrid asymptotic/numerical method for the accurate computation of single and double layer heat potentials in two dimensions. It has been shown in previous work that simple quadrature schemes suffer from a phenomenon called…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Given a function f defined on a bidimensional bounded domain and a positive integer N, we study the properties of the triangulation that minimizes the distance between f and its interpolation on the associated finite element space, over all…
In this work, we propose a fully coupled multiscale strategy for components made from short fiber reinforced composites, where each Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN) which…
In this paper we consider the problem of approximating vector-valued functions over a domain $\Omega$. For this purpose, we use matrix-valued reproducing kernels, which can be related to Reproducing kernel Hilbert spaces of vectorial…
A new parametric surface representation is proposed that interpolates the vertices of a given closed mesh of arbitrary topology. Smoothly connecting quadrilateral patches are created by blending local, multi-sided quadratic interpolants. In…
This work illustrates the possibility to apply the Fast Fourier Transformation to obtain the integrals of the Boundary Element Method (BEM) on arbitrary shapes. The procedure is inspired by the technique used with great success within the…
A simple method for improving cache efficiency of serial and parallel explicit finite procedure with application to casting solidification simulation over three-dimensional complex geometries is presented. The method is based on division of…
Aiming at drastic speedup for point-feature embeddings at test time, we propose a new framework that uses a pair of multi-layer perceptrons (MLP) and a lookup table (LUT) to transform point-coordinate inputs into high-dimensional features.…
This paper introduces a new method of partitioning the solution space of a multi-objective optimisation problem for parallel processing, called Efficient Projection Partitioning. This method projects solutions down into a single dimension,…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
The fast multipole method (FMM) performs fast approximate kernel summation to a specified tolerance $\epsilon$ by using a hierarchical division of the domain, which groups source and receiver points into regions that satisfy local…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
The multilevel Schwarz preconditioner is one of the most popular parallel preconditioners for enhancing convergence and improving parallel efficiency. However, its parallel implementation on arbitrary unstructured triangular/tetrahedral…
We introduce \emph{ReMatching}, a novel shape correspondence solution based on the functional maps framework. Our method, by exploiting a new and appropriate \emph{re}-meshing paradigm, can target shape-\emph{matching} tasks even on meshes…
The calculation of scattering amplitudes at higher orders in perturbation theory has reached a high degree of maturity. However, their usage to produce physical predictions within Monte Carlo programs is often precluded by the slow…
Modification of coupled integral equations method (CIEM) for calculating the characteristics of the accelerating structures is presented in this paper. In earlier developed CIEM schemes the coupled integral equations are derived for the…