Hi everybody ;
I have a question about the softwares used for calculating DFT of nanomaterials and nanocomposites? And the methods used for optimised this composites.
regards
thank you sir for your reponse Saeed Shahbazi , I have only used Gaussian to optimize organic molecules, but for inorganic molecular I don't know how I use and the bases used to calculate reactivity between metals. I have already read that vast software very used for the calculation of nanocompisite..
I recommend you have a look at this list in order to determine whether packages suit your needs:
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
If your nanosystems have periodicites in 1D or 2D you need to choose a software that is able to handle this special case since many periodic codes "only" have 3D.
If your system is finite in all dimension, the classical molecule packages would be Gaussian or Turbomole; the latter has a good Ri-DFT code which accelerates calculations nicely without losing too much accuracy. That might be valuable for nanoscale systems. Quantum espresso seems to be popular and it's free, but I have no own experience how good it really is.
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