MULTIXMAS
Multiscale simulations of excitation dynamics in molecular materials for sustainable energy...
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. 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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Programming Language
- C++
License
- Apache-2.0
Source code
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Projects with votca-xtp
Contributors
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Bjoern BaumeierEindhoven University of Technology
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Christoph Junghans
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Jens WehnerEindhoven University of Technology
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Felipe ZapataNetherlands eScience Center
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Nicolas RenaudNetherlands eScience Center
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