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 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 ...

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 ...

We present a direct discretization of the electronic Schrödinger equation. It is based on one-dimensional Meyer wavelets from which we build an anisotropic multiresolution analysis for general particle spaces by a tensor ...

Calcium silicate hydrated (C-S-H) gel is the principal binding phase of the cement paste and responsible for its strength. It is basically composed of silicate chains held together with CaO layers, where different guest ...

In this article we combine the favorable properties of efficient Gaussian type orbitals basis sets, which are applied with good success in conventional electronic structure methods, and tensor product multiscale bases, ...

In this article, we examine the Young modulus of (6, m) boron-nitride nanotubes with vacancy and functionalization defects. We employ molecular dynamics simulations using the Parrinello-Rahman approach. To this end, all ......

The Poisson-Voronoi tesselation is commonly used as an approximation to the microstructure of polycrystalline material. Although simple, this approximation fails to respect basic physical properties observed empirically, ......

In this article, we examine the elastic properties of boron-nitride nanotubes, which are embedded in amorphous silicon-boron-nitride ceramics. We employ molecular dynamics simulations using the Parrinello-Rahman approach. ...