DFTB Manual 2018¶
DFTB (Density-Functional based Tight-Binding): fast approximate DFT for molecules and periodic systems (3D, 2D and 1D).
Graphical user interface (GUI) tutorials:
Table of Contents:
- General
- Exploring the PES with AMS
- DFTB model hamiltonian
- Additional periodicity data
- Spectroscopy and properties
- Electronic transport (NEGF)
- Examples
- Example: Normal modes (frequencies) for aspirin
- Example: Molecular dynamics
- Example: Linear transit
- Example: PES scan and transition state search for H2 on graphene
- Example: Vibrational circular dichroism
- Example: Electronic transport with NEGF
- Example: Diamond under pressure
- Example: Elastic tensor
- Example: Excited states frequencies
- Example: Geometry optimization for an excited state
- Example: Geometry optimization following a specific excited state
- Example: Fullerene excitations
- Example: Band structure with user-defined BZ path
- Example: Restarting a geometry optimization
- DFTB parameters
- Required citations
- References
- Keywords