Selectively-Localized-Wannier-Functions¶
Purpose of Module¶
This module is part of bundle to extend the capabilities of the Wannier90 code [1]. In particular, here we have implemented the algorithm from Marianetti “et al.” [2] to generate selectively localized Wannier functions which extend the method of Marzari and Vanderbilt [3] in two important ways: 1) it allows the user to focus on localizing a subset of orbitals of interest and 2) to fix centres of these orbitals ensuring the preservation of the point-group symmetry. These features are very important when Wannier functions are used in beyond-density-functional-theory methods, such as DMFT, to study transport properties of novel technological relevant materials.
The module is part of the Wannier90 code.
| [1] | Comput. Phys. Commun. 185, 2309 (2014) |
| [2] | Phys. Rev. B 90, 165125 (2014) |
| [3] | Phys. Rev. B 56, 12847 (1997) |
Background Information¶
Wannier90 source code is available from the eponymous git-hub repository http://github.com/wannier-developers/wannier90, which contains the official repository. Documentation about the source code is done via FORD, an online version of this documentation is available online. Instructions on how to install Wannier90 on a variety of architectures may be found in the user guide. Quantum ESPRESSO source code is available from the git-hub repository https://github.com/QEF/q-e, and a very detailed web documentation may be found here. Instruction for the installation of the python-based AiiDA workflow are available online at http://aiida-core.readthedocs.io/en/stable/.
Building and Testing¶
For building the module one “simply” has to compile the Wannier90 code as explained in the online documentation. This will produce the executable wannier90.x, which contains the module.