DFTB+ is a fast quantum mechanical atomistic simulation package based on the Density Functional Tight Binding method.
It’s designed for approximate electronic-structure calculations on molecules, clusters, and periodic materials, and can be used either as a standalone application or embedded into other software as a library.
This is free and open source software.
Key Features
- Supports DFTB and xTB Hamiltonians for clusters and periodic systems, including arbitrary k-point sampling.
- Offers geometry and lattice optimisation, vibrational frequency analysis, and molecular dynamics with NVE, NPH, NVT, and NPT ensembles.
- Includes advanced methods such as spin-polarised calculations, spin-orbit coupling, excited-state calculations, and non-adiabatic coupling vectors.
- Provides electron and phonon transport capabilities, including non-equilibrium Green’s function based transport calculations.
- Supports several implicit solvation models, external electric fields, and QM/MM coupling via fields.
- Uses MPI and OpenMP parallelisation, with GPU support available for selected diagonalisation routines.
- Includes an extensible HSD input format and the Waveplot tool for generating cube files for charge distributions and molecular orbitals.
Website: github.com/dftbplus/dftbplus
Support:
Developer: DFTB+ developers group
License: GNU Lesser General Public License v3.0 or later
DFTB+ is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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