Jx: An open-source software for calculating magnetic interactions based on magnetic force theory

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We describe our newly-developed open-source software, named by Jx, to perform magnetic force linear response calculations. Jx is a user-friendly and efficient tool to calculate magnetic interaction in solids and molecules. Without supercell calculation, it computes both short- and long-range interactions. It is also possible to calculate an orbital-resolved matrix form of magnetic couplings. Functionality and formalism are presented with examples. The program architecture and parallel algorithm are also described. Program summary: Program Title: Jx Program Files doi: http://dx.doi.org/10.17632/kg5x95gwgj.1 Licensing provisions: LGPL Programming language: Julia Nature of problem: The first-principles estimation of magnetic interaction in solids and molecules. Solution method: Calculate the magnetic coupling constant based on magnetic force response theory.
Publisher
ELSEVIER
Issue Date
2020-02
Language
English
Article Type
Article
Citation

COMPUTER PHYSICS COMMUNICATIONS, v.247, pp.106927

ISSN
0010-4655
DOI
10.1016/j.cpc.2019.106927
URI
http://hdl.handle.net/10203/268742
Appears in Collection
PH-Journal Papers(저널논문)
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