DFTB+ Recipes
stable
  • Introduction
  • Basic usage
  • Molecular dynamics
  • Graphene defect calculations
  • Electronic dynamics
  • Parallel usage of DFTB+
  • Property calculations
  • REKS
  • Electron transport
  • Interfaces with other codes
  • Licence
  • Bibliography
DFTB+ Recipes
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  • DFTB+ recipes
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DFTB+ recipes¶

  • Introduction
    • Before you start
    • Where to start
  • Basic usage
    • First calculation with DFTB+
    • Band structure, DOS and PDOS
    • First steps with Waveplot
  • Molecular dynamics
    • Molecular dynamics
    • Preparing for an MD calculation
    • Vibrational modes
    • Dynamics in the ground state
    • Speeding up SCC MD
    • Analysing MD
    • Simulated annealing
    • PLUMED2 integration and metadynamics
  • Graphene defect calculations
    • Electronic structure of 2D carbon materials
  • Electronic dynamics
    • Electronic dynamics
    • Calculation of electronic absorption spectra
    • Driving electronic dynamics with external fields
    • Ehrenfest dynamics
  • Parallel usage of DFTB+
    • Introduction
    • Amdahl’s law
    • Gustafson’s law
    • Compiling the code
    • Benchmarking and scalability
  • Property calculations
    • Phonon calculations with phonopy
    • Reaction barriers
  • REKS
    • Energy and gradient calculations with REKS
    • Advanced calculations
    • Error handling with REKS
  • Electron transport
    • Specifying the geometry
    • Setup Geometry utility
    • Electron transport calculations in armchair nanoribbons
    • Example: Molecular Junction
    • Example: Local Currents
  • Interfaces with other codes
    • Atomic Simulation Environment - ASE
    • Python Interface
  • Licence
  • Bibliography
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