TB2J 是一个开源 python 包，用于计算 DFT 海森堡模型中的磁相互作用参数。它利用磁力定理，将局部刚性自旋旋转作为格林函数法中的扰动。Calculates parameters in Heisenberg model, including isotropic exchange, anisotropic exchange, Dyzanoshinskii-Moriya interaction.Can use the input from many DFT codes with Wannier90, e.g. Abinit, Quantum Espresso, Siesta, VASP, etc.Can use input from DFT codes with numerical orbitals from Siesta.Calculate magnon band structure from the Heisenberg Hamiltonian.Generate input for spin dynamics/Monte Carlo codes MULTIBINIT.Require only ground state DFT calculation.No need for supercells.Calculate magnetic interaction up to large distance.Minimal user input, which allows for a black-box like experience and automatic workflows.Versatile API on both the input (DFT Hamiltonian) and the output (Heisenberg model) sides.
https://github.com/mailhexu/TB2Jhttps://doi.org/10.1016/j.cpc.2021.107938 
