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

One of the outstanding advancements in electronic‐structure density‐functional methods is
the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; …

First-principles calculations in crystalline structures are often performed with a planewave
basis set. To make the number of basis functions tractable two approximations are usually …

Despite the enormous success and popularity of density-functional theory, systematic
verification and validation studies are still limited in number and scope. Here, we propose a …

We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …

We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and
Blöchl's projector augmented wave (PAW) method is derived. It is shown that the total …

Recent extensions of the DMol 3 local orbital density functional method for band structure
calculations of insulating and metallic solids are described. Furthermore the method for …

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 …

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 …