Fully-automated construction of Maximally Localized Wannier Functions: High-Throughput calculations of material properties*

Maximally localized Wannier functions (MLWFs) are increasingly used in the computation of advanced properties of materials from first principles and as a localized basis for accurate beyond-DFT methods [1].
Conventionally, MLWFs are obtained by performing a multi-objective non-convex optimization [1]. In the case of MLWFs that represent so-called "entangled bands", e.g. for metals, the MLWFs may depend on the trial orbitals used to initiate the optimization. Consequently, automatic generation of MLWFs within high-throughput workflows is hindered by the need for user intervention in the selection of the initial guess.
A recently developed approach, the "selected columns of density matrix" (SCDM) algorithm [2] for obtaining localized Wannier functions does not require any initial guess and, by introducing only two parameters, is also applicable to the case of entangled bands.
We have implemented SCDM in a fully-integrated framework that combines the AiiDA workflow management platform, Quantum ESPRESSO and Wannier90 to achieve user-intervention-free construction of MLWFs. This work paves the way for high-throughput computation of advanced materials properties with Wannier functions.
Refs.
1 Rev. Mod. Phys. 84 1419 (2012)
2 J. Comp. Phys. 334 1-15 (2017)