VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge transport in disordered semiconductors. Its C++ core is interfaced to bash and perl flow-control scripts.

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Coarse-graining toolkit (VOTCA-CSG)

  • Boltzmann Inversion for bonded potentials
  • Iterative Boltzmann Inversion
  • Inverse Monte Carlo
  • Force Matching

Charge Transport toolkit (VOTCA-CTP)

  • Molecular Orbital Overlap code
  • kinetic Monte Carlo code
  • Evaluation of energetic disorder
  • Evaluation of electronic couplings

Excitation Transport Toolkit (VOTCA-XTP)

VOTCA-XTP incorporates advanced GW/BSE code to calculate excited state properties and interfaces to more QM-packages. 

Supported file formats: