TB2J：用于计算磁相互作用参数的Python软件包
TB2J: a python package for computing magnetic interaction parameters
摘要：
我们提出了TB 2 J，一个Python软件包，用于自动计算磁性晶体原子之间的磁相互作用，包括交换和Dzyaloshinskiii-Moriya相互作用，从密度泛函计算的结果。该程序是基于格林函数方法与本地刚性自旋旋转作为微扰处理。作为输入，该软件包使用Wannier 90的输出，它与许多密度泛函理论软件包，或基于本地化轨道的代码接口。只需要最少的用户输入，就可以轻松集成到高通量工作流程中。该软件包在BSD 2-Clause许可下是开源的，可在https://github.com/mailhexu/TB2J上获得。
英文摘要：
We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, 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. A minimal user input is needed, which allows for easy integration into high-throughput workflows. The package is open source under BSD 2-Clause license, available at https://github.com/mailhexu/TB2J.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
