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    • Introduction
    • Release 2017
  • Specification of the system
    • System
    • Units
  • DFTB Model Hamiltonian
  • Additional Periodicity Data
  • Structure and Reactivity
    • Computational Task
    • Geometry Optimization
      • Constrained 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
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    • Developer options
  • Examples
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      • DFTB.org
      • QUASINANO
      • Dresden
    • Files in the resources directory
      • Slater-Koster files
      • The metainfo.yaml file
      • Additional .yaml files
      • Basis function information in .rkf files
  • Required Citations
    • General References
    • Parameter References
  • References
    • DFTB: general description
    • DFTB: parameter sets
      • QUASINANO2013.1
      • QUASINANO2015
      • Dresden
      • DFTB.org
    • External programs and Libraries
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DFTB
  • Documentation/
  • DFTB/
  • DFTB Manual 2017

DFTB Manual 2017ΒΆ

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
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