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 TB2J project is initialized in the PhyTheMa and Nanomat teams in the University of Liege.
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, OpenMX and ABACUS.
- Supports DMFT exchange calculations using self-energies from DMFT solvers (e.g., w2dynamics).
- 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! <mailhexu_AT_gmail_DOT_com>
1 maintainer
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file tb2j-0.9.19.tar.gz.
File metadata
- Download URL: tb2j-0.9.19.tar.gz
- Upload date:
- Size: 489.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/6.2.0 CPython/3.11.11
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
24c5d7a6fb74cbd82e22606412d7bfd557ecbafbf0243f46edfe23659cb48b73
|
|
| MD5 |
fdc672aefa9a9e717d8fa7c37ab7f5a3
|
|
| BLAKE2b-256 |
6eeb13ee339e1801b78c9d9c7724326b7bdfd8eab6d971495bef15e4d36641f5
|
File details
Details for the file tb2j-0.9.19-py3-none-any.whl.
File metadata
- Download URL: tb2j-0.9.19-py3-none-any.whl
- Upload date:
- Size: 321.8 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/6.2.0 CPython/3.11.11
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
871c6764353a499278601e253ca83886b8005199a77542b2616dd30ed400b0cb
|
|
| MD5 |
44a536b43da27d23cb03cedd9e965f05
|
|
| BLAKE2b-256 |
c290ecb4ad04549c965399eb69dac0cad4e6e9b94b1243c345a04ba1f1a86ce9
|
