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3 votes

Is there a simple free working code that implements Hartree–Fock or DFT?

SlowQuant There's dozens of free, working, open source codes for Hartree-Fock and DFT available online. See Susi Lehtola's review paper about open source quantum chemistry software. I'm not sure which ...
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3 votes
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Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?

There are a lot of detailed considerations when computing electronic transport, but in general the answer is "yes", provided you can calculate (or estimate) a model Hamiltonian. For example, ...
  • 4,382
3 votes

Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?

Yes. Take a look at SIESTA: the "Spanish Initiative for Electronic Simulations with Thousands of Atoms". Love that name. It is much more efficient than the plane-wave DFT codes for this type ...
7 votes
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Alternatives to OpenBabel for converting *large* files?

Large files aren't a problem per se. Open Babel easily handles 25k atom proteins. You're hitting slow conversion because you have files with many fused aromatic rings, e.g., graphene flakes, nanotubes,...

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