论文标题
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
论文作者
论文摘要
我们提出了TB2J，这是一种用于自动计算磁相互作用的Python包装，包括交换和Dzyaloshinskii-Moriya相互作用，来自密度功能计算结果的磁性晶体原子之间的原子之间。该程序基于绿色的功能方法，其局部刚性自旋旋转被视为扰动。作为输入，该软件包使用Wannier90的输出，该输出与许多密度功能理论软件包或基于局部轨道的代码相连。需要最小的用户输入，这可以轻松整合到高通量工作流程中。该软件包是根据BSD 2-CLAUSE许可证开源的，可从https://github.com/mailhexu/tb2j获得。
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.
