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    • Introduction
    • Release 2016
  • Input
    • Computational Task
    • Geometry
      • Additional Periodicity Data
      • Changing the default Units
    • Single Point Calculations
    • DFTB Model Hamiltonian
    • Geometry optimization
      • Constrained Optimization
    • Excited States with Time Dependent DFTB
    • Molecular Dynamics
      • Available Thermostats
      • Restart
    • Timing details
  • Examples
  • Parameter files
    • Available parameter sets
    • Installing additional DFTB.org parameter files
    • Third Order parameter files
    • metainfo.yaml
  • Required Citations
    • General References
    • Parameter References
    • External programs and Libraries
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    • DFTB: general description
    • DFTB: parameter sets
      • Dresden
      • QUASINANO2013.1
      • QUASINANO2015
      • DFTB.org
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DFTB
  • Documentation/
  • DFTB/
  • DFTB Manual

DFTB ManualΒΆ

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 2016
  • Input
    • Computational Task
    • Geometry
    • Single Point Calculations
    • DFTB Model Hamiltonian
    • Geometry optimization
    • Excited States with Time Dependent DFTB
    • Molecular Dynamics
    • Timing details
  • Examples
  • Parameter files
    • Available parameter sets
    • Installing additional DFTB.org parameter files
    • Third Order parameter files
    • metainfo.yaml
  • Required Citations
    • General References
    • Parameter References
    • External programs and Libraries
  • References
    • DFTB: general description
    • DFTB: parameter sets
  • Keywords
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