votca-xtp

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

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6431 commits | Last update: September 28, 2021

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

Participating organizations

Contributors

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

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