Search Results for "wien2k"

C-BerryTrans is a C++ based code designed for first-principles calculation of Berry-curvature-driven anomalous transverse transport properties, namely the anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC). The code directly extracts eigenvalues and momentum matrix elements from the WIEN2k package and evaluates the Berry curvature using a Kubo-like formalism, thereby avoiding interpolation errors associated with Wannier-based methods. To ensure efficiency, the code parallelizes Berry curvature evaluation over k-points using OpenMP and stores band-resolved data in binary format, enabling rapid post-processing of AHC and ANC across a wide range of chemical potentials and temperatures in a single run. ...

...It is a density-functional perturbation theory and finite displacement supercell based software package for efficiently computing phonon nodes present in real material. The present version of the code is interfaced with the WIEN2k, Elk, and ABINIT packages. Please cite the paper mentioned below while using the PH-NODE code for your research. P. Pandey and S.K. Pandey, Comput. Phys. Commun. 303, 109281 (2024) The link of the paper: https://doi.org/10.1016/j.cpc.2024.109281

...This method is implemented for estimating the transport properties using interacting (DFT+DMFT) and non-interacting (DFT) electronic structure methods. It is possible to use the relaxation time approximation in this code with the eigenvalues of DFT method. In present version, the code is interfaced with WIEN2k and eDMFTF codes. Please cite the paper mentioned below while using the TRACK code for your research. A. Sihi and S. K. Pandey, Comput. Phys. Commun. 285, 108640 (2023). Link of the paper: https://doi.org/10.1016/j.cpc.2022.108640

...This code is helpful in efficient searching of the nodes present in the topological semimetals such as- Weyl semimetals, Dirac semimetals & nodal-line semimetals. The code is presently interfaced with the WIEN2k package. The algorithm of the code is based on the Nelder-Mead’s function-minimization approach. The code minimizes the function f(k), which is defined as sum of the absolute energy difference of the adjacent pairs of bands at a given k-point. Please cite the paper mentioned below while using the PY-Nodes code for your research. ...