Abstract We present a data-parallel software package for fitting Gaussian approximation potentials (GAPs) on multiple nodes using the ScaLAPACK library with MPI and OpenMP. Until now maximum training set size GAP models has been limited by available memory single compute node. In our new implementation, descriptor evaluation is carried out in parallel no communication requirement. The subsequen...

The Gaussian Diffusion Approximation proposes that the distribution of displacements Δx for a particle diffusing through a complex fluid has a Gaussian dependence on Δx. We demonstrate from experimental evidence and computer simulations that this approximation is generally incorrect in complex fluids. As a result, experimental studies that have used the Gaussian Diffusion Approximation to inter...

Let X be a reflexive Banach space which has a weakly sequentially continuous duality mapping. In this paper, we consider the following viscosity approximation sequence x n λ n fx n 1−λ n T n x n , where λ n ∈ 0, 1, {T n } is a uniformly asymptotically regular sequence, and f is a weakly contractive mapping. Strong convergence of the sequence {x n } is proved.

Hydrogenation of amorphous silicon $(a\text{\ensuremath{-}}\mathrm{Si} : \mathrm{H})$ is critical for reducing defect densities, passivating midgap states and surfaces, improving photoconductivity in silicon-based electro-optical devices. Modeling the atomic-scale structure this material to understanding these processes, which turn needed describe $c\text{\ensuremath{-}}\mathrm{Si}/a\text{\ensu...