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| 1 | +# A Vote for New Projects: TBPLaS |
| 2 | + |
| 3 | +## Proposal |
| 4 | + |
| 5 | +TBPLaS (Tight-Binding Package for Large-scale Simulation) is a package for building and solving |
| 6 | +tight-binding models, with emphasis on handling large systems. TBPLaS implements exact |
| 7 | +diagonalization-based methods, the tight-binding propagation method (TBPM), kernel polynomial |
| 8 | +method (KPM), and Green's function method. Sparse matrices, Cython/FORTRAN extensions and hybrid |
| 9 | +OpenMP+MPI parallelization are utilized for optimal performance on modern computers. The main |
| 10 | +features of TBPLaS include: |
| 11 | + |
| 12 | +* Capabilities |
| 13 | + * Modeling |
| 14 | + * Models with arbitrary dimesion, shape and boundary conditions |
| 15 | + * Clusters, nano-tubes, slabs and crystals |
| 16 | + * Defects, impurities and disorders |
| 17 | + * Hetero-structures, quasicrystal, fractals |
| 18 | + * Built-in support for Slater-Koster formulation and spin-orbital coupling |
| 19 | + * Shipped with materials database (Graphene, phosphorene, antimonene, TMDC) |
| 20 | + * Interfaces to Wannier90 and LAMMPS |
| 21 | + * Tools for fitting on-site energies and hopping integrals |
| 22 | + * Support for analytical Hamiltonian |
| 23 | + * Fields and strains |
| 24 | + * Homogeneous magnetic field via Peierls substitution |
| 25 | + * User-defined electric field |
| 26 | + * Arbitary deformation with strain and/or stress |
| 27 | + * Exact-diagonalization |
| 28 | + * Band structure, density of states (DOS), wave functions, topological invariants, spin textures |
| 29 | + * Polarizability, dielectric function, optical (AC) conductivity |
| 30 | + * Tight-binding propagation method (TBPM) |
| 31 | + * DOS, LDOS and carrier density |
| 32 | + * Optical (AC) conductivity and absorption spectrum |
| 33 | + * Electronic (DC) conductivity and time-dependent diffusion coefficient |
| 34 | + * Carrier velocity, mobility, elastic mean free path, Anderson localization length |
| 35 | + * Polarization function, response function, dielectric function, energy loss function |
| 36 | + * Plasmon dispersion, plasmon lifetime and damping rate |
| 37 | + * Quasi-eigenstate and real-space charge density |
| 38 | + * Propagation of time-dependent wave function |
| 39 | + * Kernel polynomial method |
| 40 | + * Electronic (DC) and Hall Conductivity |
| 41 | + * Recursive Green's function method |
| 42 | + * Local density of states (LDOS) |
| 43 | +* Efficiency |
| 44 | + * Cython (C-Extensions for Python) and FORTRAN for performance-critical parts |
| 45 | + * Hybrid parallelism based on MPI and OpenMP |
| 46 | + * Sparse matrices for reducing memory cost |
| 47 | + * Lazy-evaluation techniques to reduce unnecessary operations |
| 48 | + * Interfaced to Intel MKL (Math Kernel Library) |
| 49 | +* User friendliness |
| 50 | + * Intuitive object-oriented user APIs (Application Programming Interface) in Python with type hints |
| 51 | + * Simple workflow with a lot of handy tools |
| 52 | + * Transparent code architecture with detailed documentation |
| 53 | +* Security |
| 54 | + * Detailed checking procedures on input arguments |
| 55 | + * Carefully designed exception handling with precise error message |
| 56 | + * Top-down and bottom-up (observer pattern) techniques for keeping data consistency |
| 57 | + |
| 58 | +## Deadline |
| 59 | + |
| 60 | +The vote will be open for at least 6 days unless there is an objection. |
| 61 | + |
| 62 | +## Scope |
| 63 | + |
| 64 | +TOC MEMBERS. |
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