The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

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

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 …

We present a theory for the computation of phase equilibria and physical properties of
multicomponent assemblages relevant to the mantle of the Earth. The theory differs from …

We introduce the hybrid functional HSEsol. It is based on PBEsol, a revised Perdew–Burke–
Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their …

The knowledge of the vibrational properties of a material is of key importance to understand
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …

An ab initio pseudopotential method based on density functional theory, generalized
gradient corrections to exchange and correlation, and projector-augmented waves is used to …

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 …

Room temperature static compression of MgO (periclase) was performed under nearly
hydrostatic conditions using energy dispersive synchrotron X‐ray diffraction in a diamond …

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 …