votca-xtp

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

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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.VOTCA contains the packages CSG, which provides coarse graining routines and XTP, which allows to extract electronic properties from MD calculations

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License
  • Apache-2.0
</>Source code

Participating organisations

Eindhoven University of Technology
Netherlands eScience Center

Contributors

Contact person

BB

Bjoern Baumeier

Eindhoven University of Technology
Mail Bjoern
BB
Bjoern Baumeier
Eindhoven University of Technology
CJ
Christoph Junghans
Felipe Zapata
Felipe Zapata
Netherlands eScience Center
JW
Jens Wehner
Netherlands eScience Center
Nicolas Renaud
Nicolas Renaud
Netherlands eScience Center

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