AutoBZCore.jl
This package provides interfaces to integration algorithms for periodic functions that typically occur in computational solid state physics in the form of Brillouin-zone integrals.
The main types it exports are FourierIntegrand, which is a constructor for
user-defined functions of tight-binding Hamiltonians and such (represented using
AbstractFourierSeries),
SymmetricBZ, which represents a Brillouin zone and its symmetries, and
IntegralSolver, which parametrizes the interfaces defined in
Integrals.jl to solve integrals using a
functor
interface.
The package also exports integration algorithms including: IAI, PTR,
AutoPTR, and TAI, and it evaluates the FourierIntegrand efficiently using
the structure of the algorithms.
Thus, it provides the core, user-extensible functionality of AutoBZ.jl.
Usage
For an example of defining a BZ integral for density of states, see the
aps_example. To
do additional integrals that are not over a BZ, directly use the
IntegralSolver with a provided function or with an Integrand, which is a
type similar to FourierIntegrand that is exported for convenience.
Also note that IntegralSolvers can be composed in order to do multiple nested
integrals.
Research
The paper by Kaye et al., (2023) is the motivation for this package. If you find this package useful for your research, please consider citing the paper.
@misc{Kaye:AutoBZ:22,
title = {Automatic, high-order, and adaptive algorithms for {Brillouin} zone integration},
copyright = {All rights reserved},
url = {http://arxiv.org/abs/2211.12959},
doi = {10.48550/arXiv.2211.12959},
urldate = {2022-11-26},
publisher = {arXiv},
author = {Kaye, Jason and Beck, Sophie and Barnett, Alex and Van Muñoz, Lorenzo and Parcollet, Olivier},
month = nov,
year = {2022},
note = {arXiv:2211.12959 [cond-mat]},
keywords = {Condensed Matter - Strongly Correlated Electrons, Mathematics - Numerical Analysis, Condensed Matter - Materials Science},
}
Author and Copyright
AutoBZCore.jl was written by Lorenzo Van Muñoz, and is free/open-source software under the MIT license.