Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …

Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …

The electronic structure of a single MoS2 monolayer is investigated with all electron first-
principles calculations based on Kohn Sham Density Functional Theory and variational …

The Linearized Augmented Plane Wave (LAPW) method has proven to be one of the most
accurate methods for the computation of the electronic structure of solids within density …

Hybrid Fock exchange/density functional theory functionals have shown to be very
successful in describing a wide range of molecular properties. For periodic systems …

In studies of the electronic structure of solids, the augmented plane wave (APW) method is
the basis for the solution of the Kohn–Sham equations of density functional theory (DFT) …

We report the synthesis and crystal structure of a new high-temperature form of Ca3P2. The
crystal structure was determined through Rietveld refinements of synchrotron powder x-ray …

To study solid materials on the atomic scale one often starts with an ideal crystal at zero
temperature and calculates its electronic structure by means of density functional theory …