Hello,
I'm trying to simulate Forster and Dexter energy transfer between organic molecule and 2D materials. I know there are a lot of softwares, for example, Quantum Espresso, VASP, ATK and Gaussian 09, but I'm now sure which software can simulate the energy transfer process. Does anyone have experience with this type of simulation? I'd appreciate it a lot if you could give me some suggestions on which software to use and it would be great if you could send me some related references to this topic (I tried to search for them but didn't find any useful articles..)
Best,
Haozhu
Dear Haozhu,
I would suggest that you might choose to have a look at this link:
https://hal.inria.fr/inria-00510174/document
and contact the authors for more information and eventual assistance...
Respectfully yours,
Evgeni
The paper as follows might be useful:
Ben Corry and Dylan Jayatilaka, Biophys J. 2008 Sep 15; 95(6): 2711–2721.
Published online 2008 May 30. doi: 10.1529/biophysj.107.126243
PMCID: PMC2527277
Simulation of Structure, Orientation, and Energy Transfer between....
Dear Haozhu,
You will need a code that both handles excited states and periodic systems. So you will need one which allows you to run TD-DFT simulations. IIRC CPMD may be helpfull in this regard (Gaussian doesn't do periodic(well enough) and I'm not sure VASP will be able to help with the excited states (but I may be wrong).
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Mechanics