Abstract
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to produce ineffective solutions featuring one or several poorly localized orbitals, making it well suited for complex systems or high-throughput applications. Furthermore, we propose an automatable protocol for selecting the initial guess and determine the optimal number of bands (or equivalently WFs) for the localization algorithm. The improved performance and robustness of the approach is demonstrated for a diverse set of test systems including the NV center in diamond, metal slabs with atomic adsorbates, spontaneous polarization of ferroelectrics and 30 inorganic monolayer materials comprising both metals and semiconductors. The methods are implemented in Python as part of the Atomic Simulation Environment (ASE).
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
