We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from the results of density functional calculations. The program is based on the Green’s function method with the local rigid spin rotation treated as a perturbation. As input, the package uses the output of either Wannier90, which is interfaced with many density functional theory packages, or of codes based on localized orbitals. One of the main interests of the code is that it requires only one first-principles electronic structure calculation in the non-relativistic case (or three in the relativistic case) and from the primitive cell only to obtain the magnetic interactions up to long distances, instead of first-principles calculations of many different magnetic configurations and large supercells. The output of TB2J can be used directly for the adiabatic magnon band structure and spin dynamics calculations. A minimal user input is needed, which allows for easy integration into high-throughput workflows.

Program summary

Program Title: TB2J

CPC Library link to program files: https://doi.org/10.17632/dm45fcn69d.1

Developer’s repository link: https://github.com/mailhexu/TB2J

Code Ocean capsule: https://codeocean.com/capsule/6486145

Licensing provisions: BSD 2-clause

Programming language: Python

Nature of problem: TB2J is a package for the computing of parameters in the extended Heisenberg model of the magnetic interaction, including the isotropic exchange, anisotropic exchange and Dzyaloshinskii–Moriya interactions from first principles result. It can make use of the Wannier function Hamiltonian, which can be constructed from many first principles codes, or localized orbital based codes.

Solution method: It uses the magnetic force theorem and takes the rigid spin rotation as a perturbation to the electronic structure. The energy variation is calculated from the Green’s functions from tight-binding like Hamiltonian based on Wannier functions or localized orbitals.

Additional comments including restrictions and unusual features: Isotropic exchange, anisotropic exchange, and Dzyaloshinskii–Moriya interactions can all be computed with the input of many DFT codes through the interface of Wannier90, or directly from localized orbital codes. The magnetic interaction parameters up to any distance can be computed from one DFT calculation. A minimum user-input is required which provides a black-box like experience. It generates output for several spin dynamics codes and thus bridges the first principles electronic structure simulation with the large scale spin dynamics simulation.

中文翻译：

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TB2J：用于计算磁性相互作用参数的python软件包

我们介绍了TB2J，这是一个Python软件包，用于根据密度泛函计算的结果自动计算磁性晶体原子之间的磁性相互作用，包括交换和Dzyaloshinskii-Moriya。该程序基于格林函数方法，将局部刚性自旋旋转视为扰动。作为输入，程序包使用与许多密度泛函理论程序包接口的Wannier90或基于局部轨道的代码的输出。该代码的主要目的之一是，在非相对论的情况下（或相对论的情况），仅需要一个第一性原理的电子结构计算，而从原始单元仅需要获得长距离的磁相互作用，而不是对许多不同的磁性结构和大型超级电池进行第一性原理计算。TB2J的输出可直接用于绝热磁振子带结构和自旋动力学计算。只需最少的用户输入，即可轻松集成到高通量工作流程中。

计划摘要

节目名称： TB2J

CPC库链接到程序文件： https : //doi.org/10.17632/dm45fcn69d.1

开发人员的资料库链接： https : //github.com/mailhexu/TB2J

代码海洋胶囊： https : //codeocean.com/capsule/6486145

许可条款： BSD 2条款

编程语言： Python

问题的性质：TB2J是用于在扩展的海森堡电磁相互作用模型中计算参数的软件包，包括根据第一性原理得出的各向同性交换，各向异性交换和Dzyaloshinskii-Moriya相互作用。它可以利用Wannier函数哈密顿函数，该函数可以由许多第一性原理代码或基于局部轨道的代码构造而成。

解决方法：它使用磁力定理，并以刚性自旋旋转作为对电子结构的扰动。能量变化是根据格林函数（例如，基于Wannier函数的哈密顿函数或局域轨道的紧密结合）从格林函数计算得出的。

其他注释包括限制和不寻常的功能：各向同性交换，各向异性交换以及Dzyaloshinskii-Moriya相互作用都可以通过Wannier90接口或直接从本地轨道代码输入许多DFT代码来计算。可以从一个DFT计算中计算出任何距离的磁相互作用参数。需要最少的用户输入，才能提供类似黑盒子的体验。它生成多个自旋动力学代码的输出，从而将电子结构仿真的第一原理与大规模自旋动力学仿真联系起来。