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 (and exciton) transport in disordered semiconductors. Its C++ core is interfaced to bash and perl flow-control scripts.

VOTCA on Wikipedia

Coarse-graining toolkit (VOTCA-CSG)

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

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 is an extension to CTP. It offers support for the orca DFT package and comes with its own DFT and GWBSE implementations. Furthermore it extends the CTP charge transport to exciton transport

Supported file formats: