Compression of Wannier functions into Gaussian-type orbitals
Materials Science
2017-12-11 v1 Optimization and Control
Abstract
We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very compact form, and can be used to efficiently parameterize effective tight-binding Hamiltonians for multilayer 2D materials for instance. The compression method preserves the symmetries (if any) of the original Wannier function. We provide algorithmic details, and illustrate the performance of our implementation on several examples, including graphene, hexagonal boron-nitride, single-layer FeSe, and bulk silicon in the diamond cubic structure.
Keywords
Cite
@article{arxiv.1712.02996,
title = {Compression of Wannier functions into Gaussian-type orbitals},
author = {Bakhta Athmane and Cancès Eric and Cazeaux Paul and Fang Shiang and Kaxiras Efthimios},
journal= {arXiv preprint arXiv:1712.02996},
year = {2017}
}