DFTB Manual 2021.1¶
The DFTB engine implements Density Functional based Tight-Binding methods, which can be viewed as computationally very efficient approximations to density functional theory (DFT). As such it is a good engine for computationally fast calculations that still include quantum effects. It can be used for molecules and for systems of any periodicity (3D, 2D and 1D).
Graphical user interface (GUI) tutorials:
Table of Contents:
- General
- AMS driver’s tasks and properties
- Model Hamiltonians
- 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
- Parameterizations
- Required citations
- References
- Keywords