DFTB+ is a computational chemistry package for performing quantum mechanical atomistic simulations using the density-functional tight-binding method. It provides a comparatively inexpensive way to investigate the electronic structure and behaviour of molecules, clusters and periodic materials.
The density-functional tight-binding approach uses approximations to reduce the computational cost of conventional density-functional theory. This makes DFTB+ useful for studying larger systems or running numerous calculations where more demanding electronic-structure methods would be impractical.
The software supports applications in molecular chemistry, materials science and nanoscale modelling. Its methods can be used to investigate structural stability, electronic properties, atomic motion and transport phenomena.
DFTB+ can operate as an independent simulation program or as a library integrated into other scientific software. Calculations require suitable parameter sets, which determine the range of chemical elements and interactions that can be modelled reliably.
This is free and open source software.
Key Features
- Supports density-functional tight-binding calculations for molecular and periodic systems.
- Provides xTB Hamiltonians through supported integrations.
- Supports arbitrary k-point sampling for periodic structures.
- Performs molecular geometry and lattice optimisation.
- Calculates vibrational frequencies and related properties.
- Supports molecular dynamics in NVE, NVT, NPH and NPT ensembles.
- Provides spin-polarised calculations and spin-orbit coupling.
- Supports excited-state calculations and non-adiabatic coupling vectors.
- Offers electron and phonon transport calculations using non-equilibrium Green’s functions.
- Includes implicit solvation models and external electric fields.
- Supports mixed quantum mechanics and molecular mechanics coupling through fields.
- Provides an extensible input language for configuring calculations.
- Includes Waveplot for visualising molecular orbitals and charge distributions.
- Supports MPI and OpenMP parallelism with GPU acceleration for selected operations.
- Offers C and Fortran APIs for integration into other simulation software.
Website: github.com/dftbplus/dftbplus
Support:
Developer: DFTB+ developers group
License: GNU Lesser General Public License v3.0
DFTB+ is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
Related Software
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| pyscf | Python framework for electronic structure calculations |
| Quantum ESPRESSO | Plane-wave DFT calculations for electronic structure and materials |
| OpenMolcas | Advanced multiconfigurational methods for molecular chemistry |
| MPQC | Massively parallel electronic structure calculations for research |
| GPAW | Density functional theory calculations using the PAW method |
| DFTB+ | Fast atomistic modelling using density-functional tight binding |
| MOPAC | Semiempirical quantum chemistry for molecules and materials |
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