Linear scaling calculation of maximally-localized Wannier functions with atomic basis set

TL;DR

This paper introduces a linear scaling algorithm for calculating maximally-localized Wannier functions using atomic orbitals, enabling efficient computations for large systems.

Contribution

The authors develop an O(N) method combining density matrix projection and orthogonalization to compute MLWFs with linear scaling.

Findings

Validated on water molecule and ZnO, demonstrating accuracy.

Achieved linear scaling in computing MLWFs for boron nitride nanotubes.

Method enables efficient large-scale electronic structure calculations.

Abstract

We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes.