Computational physics & GPU programming: exciton lab for light-harvesting complexes (GPU-HEOM) goes live on nanohub.org

User interface of the GPU-HEOM tool for light-harvesting complexes at nanohub.org.
User interface of the GPU-HEOM tool for light-harvesting complexes at nanohub.org.

Christoph Kreisbeck and I are happy to announce the public availability of the Exciton Dynamics Lab for Light-
Harvesting Complexes (GPU-HEOM) hosted on nanohub.org. You need to register a user account (its free), and then you are ready to use GPU-HEOM for the Frenkel exciton model of light harvesting complexes. In release 1.0 we support

  • calculating population dynamics 
  • tracking coherences between two eigenstates
  • obtaining absorption spectra
  • two-dimensional echo spectra (including excited state absorption)
  • … and all this for general vibronic spectral densities parametrized by shifted Lorentzians.

I will post some more entries here describing how to use the tool for understanding how the spectral density affects the lifetime of electronic coherences (see also this blog entry).
In the supporting document section you find details of the implemented method and the assumptions underlying the tool. We are appreciating your feedback for further improving the tool.
We are grateful for the support of Prof. Gerhard Klimeck, Purdue University, director of the Network for Computational Nanotechnology to bring GPU computing to nanohub (I believe our tool is the first GPU enabled one at nanohub).

If you want to refer to the tool you can cite it as:

Christoph Kreisbeck; Tobias Kramer (2013), “Exciton Dynamics Lab for Light-Harvesting Complexes (GPU-HEOM),” https://nanohub.org/resources/gpuheompop. (DOI:10.4231/D3RB6W248).

and you find further references in the supporting documentation.

I very much encourage my colleagues developing computer programs for theoretical physics and chemistry to make them available on platforms such as nanohub.org. In my view, it greatly facilitates the comparison of different approaches and is the spirit of advancing science by sharing knowledge and providing reproducible data sets.

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