DFTB Manual 2017

DFTB (Density-Functional based Tight-Binding): fast approximate DFT for molecules and periodic systems (3D, 2D and 1D).

• (pdf) DFTB Manual

Graphical user interface (GUI) tutorials:

• GUI overview tutorials
• DFTB-GUI tutorials

Table of Contents:

• General
  • Introduction
  • Release 2017
• Specification of the system
  • System
  • Units
• DFTB Model Hamiltonian
• Additional Periodicity Data
• Structure and Reactivity
  • Computational Task
  • Geometry Optimization
  • Molecular Dynamics
• Spectroscopic Properties
  • Excited States with Time Dependent DFTB
• Electronic Transport (NEGF)
  • Transport with NEGF in a nutshell
  • Simulations work flow
  • Conductance Input options
  • Miscellaneous remarks on DFTB-NEGF
• Additional Input Options
  • System Properties
  • Restart
  • Developer options
• Examples
• DFTB Parameters
  • Available parameter sets
  • Files in the resources directory
• Required Citations
  • General References
  • Parameter References
• References
  • DFTB: general description
  • DFTB: parameter sets
  • External programs and Libraries
• Keywords