cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Many cancers that present in children and adolescents are curable with surgery,
chemotherapy, and/or radiation therapy. Potential adverse consequences of treatment …

We present the Gaussian and plane waves (GPW) method and its implementation in
Quickstep which is part of the freely available program package CP2K. The GPW method …

Images and force measurements taken by an atomic‐force microscope (AFM) depend
greatly on the properties of the spring and tip used to probe the sample's surface. In this …

We present a library of Gaussian basis sets that has been specifically optimized to perform
accurate molecular calculations based on density functional theory. It targets a wide range of …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

We present pseudopotential coefficients for the first two rows of the Periodic Table. The
pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations …

Background NVX-CoV2373 is an adjuvanted, recombinant spike protein nanoparticle
vaccine that was shown to have clinical efficacy for the prevention of coronavirus disease …

We generalize the concept of separable dual-space Gaussian pseudopotentials to the
relativistic case. This allows us to construct this type of pseudopotential for the whole …