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General
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
Restart
Developer options
Examples
DFTB Parameters
Available parameter sets
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
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