Semi-automated estimation of hydrogenic initial states for localized Wannier functions

TL;DR

This paper introduces a semi-automated method for estimating initial Wannier functions using hydrogenic projections, streamlining the process for modeling complex materials and integrating with existing computational tools.

Contribution

A novel semi-automated approach for initial Wannier function estimation using hydrogenic projections, integrated into cif2qewan for seamless high-throughput applications.

Findings

Effective initial estimates for Wannier functions in diverse materials.

Comparable or improved results relative to existing methods like SCDM.

Facilitates high-throughput computational studies of complex materials.

Abstract

We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to strongly correlated electron systems. Our approach automatically determines the hydrogenic projections orbitals and the center of the Wannier functions from information on Bloch wavefunctions at the $\Gamma$ point. This method is integrated into cif2qewan, enabling seamless generation of input files for Quantum ESPRESSO and Wannier90. We validate our method through applications to both inorganic and organic compounds, such as Si, SrVO$_3$, FeSe, Na$_8$Al$_6$Si$_6$O$_{24}$, and (TMTTF)$_2$PF$_6$. The obtained results demonstrate that our semi-automated projections give a good initial estimate of the Wannier functions. We also show the comparisons with other methods for estimating the initial states of the Wannier functions, such as the Selected Columns of the Density Matrix (SCDM). Our methodology shows an efficient way to construct Wannier functions, paving the way for high-throughput calculations in the study of complex materials.