Description
TB2J is a open source python package for calculating the magnetic interaction parameters in Heisenberg models from DFT. It use the magnetic force theorem and take the local rigid spin rotation as a perturbation in the Green's function method.
The features include:
- 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.
For more information, see the documentation on https://tb2j.readthedocs.io/en/latest/
Dependencies
- python (tested for ver 3.6)
- numpy
- scipy
- ASE (atomic simulation environment)
- matplotlib (optional) if you want to plot magnon band structure directly.
- sisl (optional) for Siesta interface
Installation
pip install TB2J
Message:
- We welcome contributions. If you would like to add the interface to other codes, or extend the capability of TB2J, please contact us! <mailheux_AT_gmail_DOT_com>