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research article

Automated mixing of maximally localized Wannier functions into target manifolds

Qiao, Junfeng  
•
Pizzi, Giovanni  
•
Marzari, Nicola  
October 31, 2023
Npj Computational Materials

Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurately both the occupied states and the complementary unoccupied ones. For many applications, it is required to use MLWFs that describe instead certain target groups of bands: the valence or the conduction bands, or correlated manifolds. Here, we start from these tight-binding sets of MLWFs, and mix them using a combination of parallel transport and maximal localization to construct manifold-remixed Wannier functions (MRWFs): these are orthogonal sets of MLWFs that fully and only span desired target submanifolds. The algorithm is simple and robust, and is showcased here in reference applications (silicon, MoS2, and SrVO3) and in a mid-throughput study of 77 insulators.

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Type
research article
DOI
10.1038/s41524-023-01147-9
Web of Science ID

WOS:001119497800001

Author(s)
Qiao, Junfeng  
Pizzi, Giovanni  
Marzari, Nicola  
Date Issued

2023-10-31

Publisher

Nature Portfolio

Published in
Npj Computational Materials
Volume

9

Issue

1

Start page

206

Subjects

Physical Sciences

•

Technology

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

Swiss National Supercomputing Centre (CSCS), project ID "PILOT MC EPFL-NM 01" Swiss National Supercomputing Centre (CSCS), project ID "REGULAR MC EPFL-NM 02" Swiss National Supercomputing Centre (CSCS), project ID "s0178"

205602

NCCR MARVEL (a National Centre of Competence in Research) - Swiss National Science Foundation

200021E_206190

Swiss National Science Foundation (SNSF)

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Available on Infoscience
February 20, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/204551
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