Wannier function software ecosystem for materials simulations
File(s)
Accepted version
Author(s)
Type
Journal Article
Abstract
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software
packages leveraging the Wannier representation has flourished. This environment includes codes to obtain Wannier functions and interfaces with first-principles simulation
software, as well as an increasing number of related post-processing packages. Wannier functions can be obtained for isolated or extended systems (both crystalline and
disordered), and can be used to understand chemical bonding, to characterize electric
polarization, magnetization, and topology, or as an optimal basis set, providing very
accurate interpolations in reciprocal space or large-scale Hamiltonians in real space. In
this review, we summarize the current landscape of techniques, materials properties
and simulation codes based on Wannier functions that have been made accessible to
the research community, and that are now well integrated into what we term a Wannier function software ecosystem. First, we introduce the theory and practicalities of
Wannier functions, starting from their broad domains of applicability to advanced minimization methods using alternative approaches beyond maximal localization. Then we
define the concept of a Wannier ecosystem and its interactions and interoperability with
many quantum simulations engines and post-processing packages. We focus on some of
the key properties and capabilities that are empowered by such ecosystem—from band
interpolations and large-scale simulations to electronic transport, Berryology, topology,
electron-phonon couplings, dynamical mean-field theory, embedding, and Koopmans
functionals—concluding with the current status of interoperability and automation. The
review aims at highlighting basic theory and concepts behind codes, providing relevant
pointers to more in-depth references. It also elucidates the relationships and connections between codes and, where relevant, the different motivations and objectives behind
their development strategies. Finally, we provide an outlook on future developments,
and comment on the goals of biodiversity and sustainability for the whole software
ecosystem.
packages leveraging the Wannier representation has flourished. This environment includes codes to obtain Wannier functions and interfaces with first-principles simulation
software, as well as an increasing number of related post-processing packages. Wannier functions can be obtained for isolated or extended systems (both crystalline and
disordered), and can be used to understand chemical bonding, to characterize electric
polarization, magnetization, and topology, or as an optimal basis set, providing very
accurate interpolations in reciprocal space or large-scale Hamiltonians in real space. In
this review, we summarize the current landscape of techniques, materials properties
and simulation codes based on Wannier functions that have been made accessible to
the research community, and that are now well integrated into what we term a Wannier function software ecosystem. First, we introduce the theory and practicalities of
Wannier functions, starting from their broad domains of applicability to advanced minimization methods using alternative approaches beyond maximal localization. Then we
define the concept of a Wannier ecosystem and its interactions and interoperability with
many quantum simulations engines and post-processing packages. We focus on some of
the key properties and capabilities that are empowered by such ecosystem—from band
interpolations and large-scale simulations to electronic transport, Berryology, topology,
electron-phonon couplings, dynamical mean-field theory, embedding, and Koopmans
functionals—concluding with the current status of interoperability and automation. The
review aims at highlighting basic theory and concepts behind codes, providing relevant
pointers to more in-depth references. It also elucidates the relationships and connections between codes and, where relevant, the different motivations and objectives behind
their development strategies. Finally, we provide an outlook on future developments,
and comment on the goals of biodiversity and sustainability for the whole software
ecosystem.
Date Issued
2024-10
Date Acceptance
2024-07-16
Citation
Reviews of Modern Physics, 2024, 96 (4)
ISSN
0034-6861
Publisher
American Physical Society
Journal / Book Title
Reviews of Modern Physics
Volume
96
Issue
4
Copyright Statement
Copyright © 2024 American Physical Society. This is the author’s accepted manuscript made available under a CC-BY licence in accordance with Imperial’s Research Publications Open Access policy (www.imperial.ac.uk/oa-policy)
License URL
Identifier
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.96.045008
Publication Status
Published
Article Number
045008
Date Publish Online
2024-12-23