votca-xtp

VOTCA-XTP is a library which allows you to calculate the electronic properties of organic materials

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contributors
5263 commits | Last update: January 30, 2020

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What votca-xtp can do for you

  • excited state properties via GW-BSE
  • spectra using QM/MM in conjunction with excited state treatment via GW-BSE
  • energetic disorder for electrons/holes and excitions via QM/MM or fast MM/MM multipole methods
  • electron and hole mobilities using electronic couplings and kinetic Monte-Carlo
  • electron, hole, singlet and triplet diffusion constants using electronic couplings and kinetic Monte-Carlo

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-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.

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Tags
  • High performance computing
Programming Language
  • C++
License
  • Apache-2.0
Source code

Participating organizations

Eindhoven University of Technology

Contributors

  • Bjoern Baumeier
    Eindhoven University of Technology
  • Christoph Junghans
  • Jens Wehner
    Eindhoven University of Technology
  • Felipe Zapata
    Netherlands eScience Center
  • Nicolas Renaud
    Netherlands eScience Center
Contact person
Bjoern Baumeier
Eindhoven University of Technology