About

Features

The main features of TBPLaS include:

  • Capabilities
    • Modeling

      • Models with arbitrary dimesion, shape and boundary conditions

      • Clusters, nano-tubes, slabs and crystals

      • Defects, impurities and disorders

      • Hetero-structures, quasicrystal, fractals

      • Built-in support for Slater-Koster formulation and spin-orbital coupling

      • Shipped with materials database (Graphene, phosphorene, antimonene, TMDC)

      • Interfaces to Wannier90 and LAMMPS

      • Tools for fitting on-site energies and hopping integrals

      • Support for analytical Hamiltonian

    • Fields and strains

      • Homogeneous magnetic field via Peierls substitution

      • User-defined electric field

      • Arbitary deformation with strain and/or stress

    • Exact-diagonalization

      • Band structure, density of states (DOS), wave functions, topological invariants, spin textures

      • Polarizability, dielectric function, optical (AC) conductivity

    • Tight-binding propagation method (TBPM)

      • DOS, LDOS and carrier density

      • Optical (AC) conductivity and absorption spectrum

      • Electronic (DC) conductivity and time-dependent diffusion coefficient

      • Carrier velocity, mobility, elastic mean free path, Anderson localization length

      • Polarization function, response function, dielectric function, energy loss function

      • Plasmon dispersion, plasmon lifetime and damping rate

      • Quasi-eigenstate and real-space charge density

      • Propagation of time-dependent wave function

    • Kernel polynomial method

      • Electronic (DC) and Hall Conductivity

    • Recursive Green’s function method

      • Local density of states (LDOS)

  • Efficiency

    • Cython (C-Extensions for Python) and FORTRAN for performance-critical parts

    • Hybrid parallelism based on MPI and OpenMP

    • Sparse matrices for reducing memory cost

    • Lazy-evaluation techniques to reduce unnecessary operations

    • Interfaced to Intel MKL (Math Kernel Library)

  • User friendliness

    • Intuitive object-oriented user APIs (Application Programming Interface) in Python with type hints

    • Simple workflow with a lot of handy tools

    • Transparent code architecture with detailed documentation

  • Security

    • Detailed checking procedures on input arguments

    • Carefully designed exception handling with precise error message

    • Top-down and bottom-up (observer pattern) techniques for keeping data consistency

Citation

Please cite the follow paper(s) when using results from TBPLaS:

Y. Li, Z. Zhan, X. Kuang, Y. Li and S. Yuan, TBPLaS: a Tight-Binding Package for Large-scale Simulation, Comput. Phys. Commun. 285, 108632 (2023)

License

TBPLaS is release under the BSD license 2.0, the complete content of which is as following:

Copyright (c) 2017-2024, TBPLaS development team. All rights reserved.

Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:

  • Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.

  • Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.

  • Neither the name of RU and WHU nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.