The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

In the second article of the series, we present the Gibbs 2 code, a Fortran90
reimplementation of the original Gibbs program [Comput. Phys. Commun. 158 (2004) 57] for …

Computer simulations allow for the investigation of many materials properties and processes
that are not easily accessible in the laboratory. This is particularly true in the Earth sciences …

An effective interatomic interaction potential for SiC is proposed. The potential consists of
two-body and three-body covalent interactions. The two-body potential includes steric …

A large number of polycrystalline materials, both manmade and natural, display preferred
orientation of crystallites. Such alignment has a profound effect on anisotropy of physical …

We have critically reviewed and discussed currently available information regarding the spin
and valence states of iron in lower mantle minerals and the associated effects of the spin …

Measurements of the splitting or birefringence of seismic shear waves that have passed
through the Earth's mantle yield constraints on the strength and geometry of elastic …

In this section the contribution of CPO to seismic anisotropy in the deep Earth with cases of
olivine and the role of melt is illustrated. The CPO in rocks of upper-mantle origin is now well …

We have designed and constructed a new system for loading gases at high pressure into
diamond anvil cells at pressures up to 200 MPa. The gases are used either as quasi …