In this article, we present a new decomposition approach for the eff cient approximate calculation of the electronic structure problem for molecules. It is based on a dimension-wise decomposition of the space the underlying ......

In this paper we describe a multi-scale approach to ion migration processes, which involves a bridging from the atomic scale to the macroscopic scale. To this end, the diffusion coefficient of a material i.e. a macroscopic ...

In this article we study the polymerization of silicic acids (Si(OH)₄) in the presence of calcium ions by molecular dynamics simulations. We focus on the formation and structure of cementitious calcium silicate ...

In this paper, we present an algorithm for trigonometric interpolation of multivariate functions on generalized sparse grids and study its application for the approximation of functions in periodic Sobolev spaces of ...

We present a sparse grid/hyperbolic cross discretization for many-particle problems. It involves the tensor product of a one-particle multilevel basis. Subsequent truncation of the associated series expansion then results ...

We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential approach, we present LC-GAP, a new system ...

In this article, we present a new decomposition approach for the efficient approximate calculation of the electronic structure problem for molecules. It is based on a dimension-wise decomposition of the space the underlying ......

In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr¨odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the bond ...

In this article we compare the Young modulus of polyethylene carbon nanotube composites with chemical cross-links between the nanotube and the polyethylene matrix to the modulus of a composite with weak non-bonded ...