We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following ...

We present, within Kohn–Sham density functional theory calculations, a quantitative method to identify and assess the partitioning of a large quantum-mechanical system into fragments. We then show how within this framework ...

The BigDFT project was started in 2005 with the aim of testing the advantages of using a Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with pseudopotentials. This project led to the creation ...

Density functional theory (DFT) has become a standard tool for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to ...

Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using ...

The dissociation process of spherical sII mixed methane-propane hydrate particles in liquid hydrocarbon was investigated via microsecond-long Molecular Dynamics simulations. A strong dependence of the melting temperature ...

The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallization scheme into the surrounding ...