Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

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 …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Frozen water has a quasi-liquid layer at its surface that exists even well below the bulk
melting temperature; the formation of this layer is termed premelting. The nature of the …

Graphene has attracted great interest because of its remarkable properties and numerous
potential applications. A comprehensive understanding of its structural and dynamic …

Ice exhibits extraordinary structural variety in its polymorphic structures. The existence of a
new form of diversity in ice polymorphism has recently been debated in both experimental …

We present an implementation of G 0 W 0 and eigenvalue-self-consistent GW (ev GW) in the
Gaussian and plane waves scheme for molecules. We calculate the correlation self-energy …

Molecular crystal structure prediction is increasingly being applied to study the solid form
landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in …

We present an algorithm for computing the correlation energy in the random phase
approximation (RPA) in a Gaussian basis requiring O (N 3) operations and O (N 2) memory …