Erik von Schwerin

Xin Huang, Aku Kammonen, Anamika Pandey et al.

The machine learning random Fourier feature method for data in high dimension is computationally and theoretically attractive since the optimization is based on a convex standard least squares problem and independent sampling of Fourier frequencies. The challenge is to sample the Fourier frequencies well. This work proves convergence of a data adaptive method based on resampling the frequencies asymptotically optimally, as the number of nodes and amount of data tend to infinity. Numerical results based on resampling and adaptive random walk steps together with approximations of the least squares problem by conjugate gradient iterations confirm the analysis for regression and classification problems.

Petr Plecháč, Erik von Schwerin

We propose a Multi-level Monte Carlo technique to accelerate Monte Carlo sampling for approximation of properties of materials with random defects. The computational efficiency is investigated on test problems given by tight-binding models of a single layer of graphene or of $MoS_2$ where the integrated electron density of states per unit area is taken as a representative quantity of interest. For the chosen test problems the multi-level Monte Carlo estimators significantly reduce the computational time of standard Monte Carlo estimators to obtain a given accuracy.

Abdul Lateef Haji Ali, Fabio Nobile, Erik von Schwerin et al.

We perform a general optimization of the parameters in the Multilevel Monte Carlo (MLMC) discretization hierarchy based on uniform discretization methods with general approximation orders and computational costs. We optimize hierarchies with geometric and non-geometric sequences of mesh sizes and show that geometric hierarchies, when optimized, are nearly optimal and have the same asymptotic computational complexity as non-geometric optimal hierarchies. We discuss how enforcing constraints on parameters of MLMC hierarchies affects the optimality of these hierarchies. These constraints include an upper and a lower bound on the mesh size or enforcing that the number of samples and the number of discretization elements are integers. We also discuss the optimal tolerance splitting between the bias and the statistical error contributions and its asymptotic behavior. To provide numerical grounds for our theoretical results, we apply these optimized hierarchies together with the Continuation MLMC Algorithm. The first example considers a three-dimensional elliptic partial differential equation with random inputs. Its space discretization is based on continuous piecewise trilinear finite elements and the corresponding linear system is solved by either a direct or an iterative solver. The second example considers a one-dimensional Itô stochastic differential equation discretized by a Milstein scheme.

Erik von Schwerin

Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and a liquid. Nucleation and growth, sometimes dendritic, of crystal grains in a sub-cooled liquid is determined by diffusion and convection of heat, on the macroscopic level, and by interface effects, where the width of the solid-liquid interface is on an atomic length-scale. Phase-field methods are widely used in the study of the continuum level time evolution of the phase transformations; they introduce an order parameter to distinguish between the phases. The dynamics of the order parameter is modelled by an Allen--Cahn equation and coupled to an energy equation, where the latent heat at the phase transition enters as a source term. Stochastic fluctuations are sometimes added in the coupled system of partial differential equations to introduce nucleation and to get qualitatively correct behaviour of dendritic side-branching. In this report the possibility of computing some of the Allen-Cahn model functions from a microscale model is investigated. The microscopic model description of the material by stochastic, Smoluchowski, dynamics is considered given. A local average of contributions to the potential energy in the micro model is used to determine the local phase, and a stochastic phase-field model is computed by coarse-graining the molecular dynamics. Molecular dynamics simulations on a two phase system at the melting point are used to compute a double-well reaction term in the Allen--Cahn equation and a diffusion matrix describing the noise in the coarse-grained phase-field.