TB2J: A python package for computing magnetic interaction parameters

We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii–Moriya, between atoms crystals from results density functional calculations. The program is based on Green’s function method with local rigid spin rotation treated as perturbation. As input, uses output either Wannier90, which interfaced many theory packages, or codes localized orbitals. One main interests code that it requires only one first-principles electronic structure calculation in non-relativistic case (or three relativistic case) primitive cell to obtain interactions up long distances, instead calculations different configurations large supercells. TB2J can be used directly adiabatic magnon band dynamics A minimal user input needed, allows easy integration into high-throughput workflows. Program Title: CPC Library link 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: Nature problem: computing parameters extended Heisenberg model interaction, isotropic exchange, anisotropic Dzyaloshinskii–Moriya first principles result. It make use Wannier Hamiltonian, constructed codes, orbital codes. Solution method: force theorem takes perturbation structure. energy variation calculated functions tight-binding like Hamiltonian Additional comments restrictions unusual features: Isotropic all computed DFT through interface interaction any distance calculation. minimum user-input required provides black-box experience. generates several thus bridges simulation scale simulation.