WIEN2k, a widely used application in materials science, is taken as a representative example for grid computing. The electronic structure of a given solid can be calculated using the program package WIEN2k on the basis of quantum mechanics using density functional theory (DFT). Once the DFT equations are solved the electronic wave functions and the corresponding energy states are known, from wh...

Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal potentials due admixing a portion the non-local exact exchange potential from Hartree-Fock theory. Since does not commute with position operator, momentum matrix elements do fully capture oscillator strength, while length-gauge velocity do...

Aspects of the progress over the last 40–50 years in calculating the electronic structure of solids and surfaces are sketched in the context of collaboration on the code now called WIEN2k. Different facets that are relevant for material sciences are discussed, ranging from quantum mechanics to the augmented plane wave (APW) method, as well as improvements in computer hardware and algorithms and...

The structural properties of Co2YGe, a Heusler alloy have been evaluated by first principles density functional theory through total energy calculations at 0 K by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. The calculated results were compared with the previously reported results. Generalized gradient approximation (GGA) was used to study t...

A theoretical study of electronic and optical properties of PbTe using the full-potential augmented plane waves (FP-LAPW) within density-functional theory (DFT) was presented as implemented in WIEN2k code. We adopted the dipole approximation in our optical calculations. The dielectric function was calculated in the momentum representation, which requires matrix elements of the momentum p betwee...

Complex scientific applications need vast computational resources and are therefore increasingly used in a distributed computing environment. Popular grid-projects often have unfavourable requirements such as root-permission and they require essential changes to the application leading to solutions, which strongly depend on the architecture and thus are poorly portable. Therefore we developed W...

We present a module that enables computation of polarization using density functional theory based on the full potential linearized augmented plane wave package WIEN2k. The theoretical background of deriving microscopic polarization of materials using the modern theory of polarization (geometric Berry phase approach) is reviewed. The software is validated and then applied to determine spontaneo...